smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#CCC(=O)c1ccc(F)cc1Cl 16159896 MIOTWPYHVPCPKT-UHFFFAOYSA-N 197.596 2.575 30 40 AFEB COc1cccc([C@H](C)S)c1 26515733 STDOSWORAKPUTD-ZETCQYMHSA-N 168.261 2.686 30 40 AFEB in-vitro Cc1ccc(NCCC#N)cc1Cl 3276871 UBLDYMOCUQFPBC-UHFFFAOYSA-N 194.665 2.974 30 40 AFEB in-vitro CN=Cc1c(O)ccc2ccccc12 2049243847 YLXTWYXVORBYHH-UHFFFAOYSA-N 185.226 2.594 30 40 AFEB C/C=C(C(\C)=N/O)/c1ccccc1 4692705 KHJVFWLAELGGJA-GJERDQMLSA-N 175.231 2.940 30 40 AFEB O=CCCCc1ccc(Cl)cc1 19728727 MZEUQQZAOOGGMC-UHFFFAOYSA-N 182.650 2.862 30 40 AFEB N#Cc1ccnc(-c2cccs2)c1 47478150 LPUFHCBAMBVWPV-UHFFFAOYSA-N 186.239 2.682 30 40 AFEB in-vitro O/N=C(\Cl)c1cccc(Cl)c1 91691904 WQWDKLMCIBTGKV-YFHOEESVSA-N 190.029 2.715 30 40 AFEB CC[C@H]1S[C@@H](C)C/C(=N\O)[C@H]1C 12416535 YHVCTXUGBPVHTM-FXPHCIOLSA-N 187.308 2.757 30 40 AFEB CO[C@](C)(C#N)c1cccc(Cl)c1 217431934 XWCBNSLMVVORRO-SNVBAGLBSA-N 195.649 2.725 30 40 AFEB Cc1ccc(SCC#N)c(C)c1 19847607 GLVUZWQLOAAGTA-UHFFFAOYSA-N 177.272 2.919 30 40 AFEB C/C=C/C(=O)c1cc(Cl)ccc1O 100815109 REDXFVCPODGDOV-NSCUHMNNSA-N 196.633 2.804 30 40 AFEB C=CCOc1cccc(OCC=C)c1 3141131 AZJYGOOYSJQPLJ-UHFFFAOYSA-N 190.242 2.816 30 40 AFEB CCOc1ccc([C@](C)(F)C#N)cc1 95611827 COSHOKYWCMZHKO-LLVKDONJSA-N 193.221 2.794 30 40 AFEB N#CCc1ccc(-c2ccccc2)nc1 95635288 VZBFHKGVEZVALH-UHFFFAOYSA-N 194.237 2.815 30 40 AFEB in-vitro CC/N=C(/Cl)N(C)c1ccccc1 104204431 JKYZKPUMZGESBM-BENRWUELSA-N 196.681 2.738 30 40 AFEB C=C1CC(OCc2ccccc2)C1 114147639 UEGQHXFPWDNFGH-UHFFFAOYSA-N 174.243 2.922 30 40 AFEB CC(C)C(=O)[C@H](C#N)c1ccccc1 34408417 NISSRHCRSOSRCJ-LLVKDONJSA-N 187.242 2.519 30 40 AFEB C#CC(C)(C)c1ccccc1 82006843 HSLRPBYCTLRWGL-UHFFFAOYSA-N 144.217 2.597 30 40 AFEB CC1=C[C@@H](C)[C@H](C#N)[C@@H](C)C1 1800646 YUSPEOWVUKLLLZ-UTLUCORTSA-N 149.237 2.748 30 40 AFEB CCCn1c(C)cc(CC)c1C#N 78405240 VSFJACDMSJYTIU-UHFFFAOYSA-N 176.263 2.641 30 40 AFEB N#Cc1ccc2ccsc2c1F 238555289 WAAOVMNGHLCVSK-UHFFFAOYSA-N 177.203 2.912 30 40 AFEB CC1=CC[C@H](C[C@H]2CO2)C1(C)C 1560957 HLKYPQHLEHAELC-ZJUUUORDSA-N 166.264 2.768 30 40 AFEB CC1=CC(=O)[C@]2(C)C(C)=C(C)[C@]12C 1714882 FZNJZNVVPAGUNB-RYUDHWBXSA-N 176.259 2.878 30 40 AFEB Cc1cc(OCCC#N)ccc1Cl 19814456 RDXWPZLYLBOMNA-UHFFFAOYSA-N 195.649 2.941 30 40 AFEB CC1=C/C(=N\Cl)C=C/C1=N/Cl 104224386 KLPNKFWJFUJVNH-SQXCDDPUSA-N 189.045 2.692 30 40 AFEB CC1=C[C@@H](C)[C@H](C#N)[C@H](C)C1 4770133 YUSPEOWVUKLLLZ-BBBLOLIVSA-N 149.237 2.748 30 40 AFEB C=CCCN[C@@H](C)c1ccccc1 5527896 BXQDWPXPKVWDGU-NSHDSACASA-N 175.275 2.913 30 40 AFEB C[C@H]1CCCC(C)(C)/C1=N\O 17161829 JNPJIYNFMFLRKN-SGXDDJEGSA-N 155.241 2.663 30 40 AFEB C=C1CCCOc2ccccc21 39711871 NDIXWUOXAVIQBZ-UHFFFAOYSA-N 160.216 2.872 30 40 AFEB in-vitro Cc1cccc2[nH]cc(C(=O)CC#N)c12 19772457 BJPQXVCTBYEQGP-UHFFFAOYSA-N 198.225 2.573 30 40 AFEB CC(C)(C=O)c1ccccc1Cl 41202213 HETBONPDAKNQHA-UHFFFAOYSA-N 182.650 2.817 30 40 AFEB CCC1(C=O)CCCCC1 84426185 QCDIZJDGYAZJDS-UHFFFAOYSA-N 140.226 2.546 30 40 AFEB C#CCN1CCCC2(CCCCC2)C1 1294857 PGBPPYJWYVDBHZ-UHFFFAOYSA-N 191.318 2.666 30 40 AFEB C=CCCCCCCC=O 5157634 QPOZUISHEWOWQL-UHFFFAOYSA-N 140.226 2.712 30 40 AFEB CC(C)[C@H](C#N)Nc1ccccc1 5284988 TWTJGYGSDXJGLB-NSHDSACASA-N 174.247 2.647 30 40 AFEB in-vitro N#CCCc1cc(F)c(F)cc1F 104527184 VZKDKCKWEPSHGE-UHFFFAOYSA-N 185.148 2.560 30 40 AFEB CCCC(=O)c1ccccc1C#N 238246631 PEGFQDDZPNOAJT-UHFFFAOYSA-N 173.215 2.541 30 40 AFEB N#Cc1ccc(N2C[C@H]3CC[C@H]2C3)cc1 250064908 WBCNZXFYHZTLRP-AAEUAGOBSA-N 198.269 2.547 30 40 AFEB CCCC#CC#CCCC 2579219 LIWZSNTUMSGWTF-UHFFFAOYSA-N 134.222 2.593 30 40 AFEB in-vitro N#Cc1ccc(N=[N+]=[N-])cc1 32137274 YURUKVUJGYBZDU-UHFFFAOYSA-N 144.137 2.500 30 40 AFEB in-vitro CC[C@@](C)(C#N)/N=N\[C@](C)(C#N)CC 100008504 AVTLBBWTUPQRAY-RFLCHZHXSA-N 192.266 2.823 30 40 AFEB CCCOc1c(C)cc(C)cc1C#N 36199552 YLIHWIVAWZBEKL-UHFFFAOYSA-N 189.258 2.964 30 40 AFEB CSC(=Nc1ccccn1)SC 39117264 NMPVAHVZPACQSB-UHFFFAOYSA-N 198.316 2.795 30 40 AFEB C=CC[C@]1(/C=C/C)CCCCN1 4127165 WFNRZTJIVDMBJL-VUQUXZKVSA-N 165.280 2.651 30 40 AFEB CC1=CC[C@H](CC#N)C1(C)C 5048921 YYJOTFQPYNOYAB-SECBINFHSA-N 149.237 2.892 30 40 AFEB C=C(C)c1ccc(OC)c(OC)c1 39374297 PRHTXAOWJQTLBO-UHFFFAOYSA-N 178.231 2.737 30 40 AFEB in-vitro C=C(c1ccccc1)[C@H]1CCCNC1 72208083 CXLSCLSPJRRZSP-ZDUSSCGKSA-N 187.286 2.699 30 40 AFEB CC(C)=CC(=O)c1ccccc1 100476597 WWCPWAFKPMAGTK-UHFFFAOYSA-N 160.216 2.836 30 40 AFEB Cc1ccnc(-c2ccc(C#N)cc2)c1 45028352 GCPCSOXLLUJTDL-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB C=C(Cl)CCCCCOC(C)=O 2579418 GUBBRBZSLJUYJT-UHFFFAOYSA-N 190.670 2.862 30 40 AFEB C=C[C@@]1(O)C[C@@H](C(C)C)CC[C@@H]1C 3846043 IOMIBDMBFPJMKN-SDDRHHMPSA-N 182.307 2.996 30 40 AFEB CCC(S)(CC)CC 5298732 RZMDDQFQBIBLDF-UHFFFAOYSA-N 132.272 2.885 30 40 AFEB in-vitro C=C[C@]1(C)CCCC(C)(C)O1 14724931 NETOHYFTCONTDT-SNVBAGLBSA-N 154.253 2.910 30 40 AFEB endogenous,in-man C[Si](C)(C)CCCC#N 196461605 ZMEHBBQYHLCGKK-UHFFFAOYSA-N 141.290 2.628 30 40 AFEB C=CCc1ccc(C(=O)OCC)cc1 2245364 NPVWWCUHHQUWAH-UHFFFAOYSA-N 190.242 2.592 30 40 AFEB CCCCCC/C=C\CC(=O)O 78206075 CPVUNKGURQKKKX-FPLPWBNLSA-N 170.252 2.988 30 40 AFEB endogenous,in-man CC1=CC(=O)[C@]2(C)[C@@H](C)[C@@H](C)[C@@]12C 4530502 WBZGVUGBGNGWMQ-DMWPJOQESA-N 178.275 2.814 30 40 AFEB CCCC(S)CCC 20476600 OPLGIZOGDFCNCU-UHFFFAOYSA-N 132.272 2.885 30 40 AFEB in-vitro CC(C)C1CCC(C=O)CC1 84324968 GLBRWLVEZQRTKY-UHFFFAOYSA-N 154.253 2.648 30 40 AFEB C=CCN[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 218517433 OFBQFSFZYKHNHZ-NTZNESFSSA-N 193.334 2.977 30 40 AFEB COc1ccc(C(=O)C=C(C)C)cc1 117873073 CHAXKMMRXJZVLY-UHFFFAOYSA-N 190.242 2.844 30 40 AFEB C/C=C/C(=O)c1cccc(N(C)C)c1 306684791 BNILBXWRCDUQHO-GQCTYLIASA-N 189.258 2.511 30 40 AFEB CCOc1ccc(/C=C/C(C)=O)cc1 4602557 FTVJHMDYEKFKAZ-SNAWJCMRSA-N 190.242 2.688 30 40 AFEB N#CC(=S)Nc1cccc(Cl)c1 6511609 QUILNKKTILOYNC-UHFFFAOYSA-N 196.662 2.603 30 40 AFEB C=CCCCOCC[C@H]1CCCCN1 42771738 ZTLNWCJQNFUSHX-GFCCVEGCSA-N 197.322 2.501 30 40 AFEB C=C(C)[C@@H]1CC[C@H](C)CC1=O 100075761 RMIANEGNSBUGDJ-IUCAKERBSA-N 152.237 2.568 30 40 AFEB endogenous,in-man N#CCc1cccn1-c1ccccc1 216095411 JHIDDOSIDSQNCD-UHFFFAOYSA-N 182.226 2.543 30 40 AFEB C=C(Cl)Cc1ccccc1C#N 2567493 RYURIYLCTGJFQD-UHFFFAOYSA-N 177.634 2.853 30 40 AFEB Cc1cc(CC#N)ccc1Cl 44368240 FXXLSLVDZPRCNA-UHFFFAOYSA-N 165.623 2.715 30 40 AFEB C=CCC=C(C)C 1845737 VSQLAQKFRFTMNS-UHFFFAOYSA-N 96.173 2.529 30 40 AFEB C[C@@H](c1ccccc1)n1ccc(C#N)c1 223722164 MLCCOSJJQREZCV-NSHDSACASA-N 196.253 2.969 30 40 AFEB C=CCn1cc(C(C)C)cc1C#N 78404772 BHLYENUPXBYTRG-UHFFFAOYSA-N 174.247 2.669 30 40 AFEB N#Cc1ccc2[nH]cc(C(F)F)c2c1 260537658 WTOFGOYTGGJRGU-UHFFFAOYSA-N 192.168 2.977 30 40 AFEB C/C=C/C(=O)c1ccc(C)c(F)c1 42394586 ZDVYTCHOHVOVHG-ONEGZZNKSA-N 178.206 2.893 30 40 AFEB CCCCCC/C=C/[C@@H](C)O 98175108 HZRSDQXGMJFUKO-AAXQSMANSA-N 156.269 2.894 30 40 AFEB CC(=O)/C=C(O)\C=C\c1ccccc1 104260295 FIJBWLCUNYRCGK-ANKZSMJWSA-N 188.226 2.731 30 40 AFEB C#CCSc1cccc2cccnc12 4426523 KJBHNUVPYJEVND-UHFFFAOYSA-N 199.278 2.960 30 40 AFEB C[C@H](S)c1cccs1 6661650 NCCCTQRHFVSOMP-YFKPBYRVSA-N 144.264 2.739 30 40 AFEB in-vitro CC(C)COc1ccc(CC#N)cc1 19432392 AEMJDGAGZUOOMB-UHFFFAOYSA-N 189.258 2.787 30 40 AFEB O=CCCc1cccc2ccccc12 43502305 JBYOVYVITUEWAD-UHFFFAOYSA-N 184.238 2.971 30 40 AFEB C=C(C)COc1ccc(C)cc1 1646474 DASHSMQYVMTAHW-UHFFFAOYSA-N 162.232 2.950 30 40 AFEB C=C[C@@H](N)c1ccc(Cl)cc1 83119924 BAXCOGNBMXIYCR-SECBINFHSA-N 167.639 2.526 30 40 AFEB CC1=C(C)C[C@@H](C=O)[C@H](C)C1 5369323 BJCRWNCKQBPGHU-ZJUUUORDSA-N 152.237 2.568 30 40 AFEB C/C(=N\O)[C@H]1C[C@H]1c1ccc(F)cc1 11536027 LZZVLKBPGRAIAO-COCJPQGRSA-N 193.221 2.779 30 40 AFEB C=C(C)C(=O)Oc1ccc(Cl)cc1 14593017 SIADNYSYTSORRE-UHFFFAOYSA-N 196.633 2.822 30 40 AFEB C=C(C)CCC/C(C)=C/CO 40449502 RIFSGUJLMACJMI-JXMROGBWSA-N 154.253 2.671 30 40 AFEB CC(C)(C)c1ccc(C#N)c(Cl)n1 43401905 ZGAPRXSQJGVERK-UHFFFAOYSA-N 194.665 2.904 30 40 AFEB in-vitro N#Cc1ccc2c(c1)CCCC=C2 16083256 CQKDAKULDCROFT-UHFFFAOYSA-N 169.227 2.908 30 40 AFEB CSc1ccc(CS)cc1 19420821 BCKGLINYHWHGFL-UHFFFAOYSA-N 170.302 2.838 30 40 AFEB in-vitro N#C[C@@H](C=O)c1cccc2ccccc12 22126389 ZBZSVJKHDLJXEQ-NSHDSACASA-N 195.221 2.646 30 40 AFEB Cc1ccc2c(C(=O)CC#N)c[nH]c2c1 38342245 WMBQHNTUEJHHLN-UHFFFAOYSA-N 198.225 2.573 30 40 AFEB in-vitro C=C[C@H](N)c1cccc(Cl)c1 83119905 SOPUHYOEFODYNT-VIFPVBQESA-N 167.639 2.526 30 40 AFEB CO[C@@H](CCC#N)c1ccc(C)cc1 1693786 VYZZDHXIPDBIEV-LBPRGKRZSA-N 189.258 2.986 30 40 AFEB C=C1CCOCC12[C@@H]1C=C[C@H]2CC1 45028056 QFEDJFMCGYEPKS-FOSCPWQOSA-N 176.259 2.545 30 40 AFEB N#Cc1cnc2cc(Cl)ccc2c1 95830420 VDFWQGWLOIECJZ-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB C=C[C@@](C)(O)CCCC(C)C 5440984 IUDWWFNDSJRYRV-SNVBAGLBSA-N 156.269 2.750 30 40 AFEB CC(/C=C\c1ccccc1)=N/O 12340252 OGVPVEBIPIJKEJ-JCBKOVKPSA-N 161.204 2.550 30 40 AFEB COc1ccccc1C(=O)C=C(C)C 114616982 BQBSJXPSSVDNPV-UHFFFAOYSA-N 190.242 2.844 30 40 AFEB CCC[C@@H](C#N)C(=O)c1ccccc1 4290536 CHOBBVMFOFGSBL-NSHDSACASA-N 187.242 2.809 30 40 AFEB CCc1nc2ccccc2n1CCC#N 6606270 RIFUSSGZHZAXKK-UHFFFAOYSA-N 199.257 2.512 30 40 AFEB O=C[C@@H]1CC[C@@H]2CCCC[C@H]2C1 34568587 UHTMZKTTWVWRNL-VWYCJHECSA-N 166.264 2.792 30 40 AFEB CCCCCCCn1ccnc1 43300472 NQQMTFKCFYHSBJ-UHFFFAOYSA-N 166.268 2.854 30 40 AFEB C=C(c1ccccc1)C1CCNCC1 72208116 IKADWBBHRGLHRM-UHFFFAOYSA-N 187.286 2.699 30 40 AFEB Cc1cc(F)ccc1C#CC1CC1 95632311 MSSYFXIBSQWDCK-UHFFFAOYSA-N 174.218 2.896 30 40 AFEB C=CCc1cc(Cl)ccc1O 1576884 NQZKLVHWFYHXGH-UHFFFAOYSA-N 168.623 2.774 30 40 AFEB in-vitro Cc1ccccc1-c1ccnc(C#N)c1 117576177 YLYFAFZLTJTVTP-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB C=C(C)CC(CC(=C)C)OC(C)=O 2564154 NAASNCRONHZOQA-UHFFFAOYSA-N 182.263 2.851 30 40 AFEB C=C(C)C(=O)c1ccc(OC)c(F)c1 71506661 JPODXLDCLQDMBG-UHFFFAOYSA-N 194.205 2.593 30 40 AFEB C[C@H]1[C@H](C=O)C[C@@H]2C[C@H]1C2(C)C 80021796 VUNCLQCPKWLBRY-AXTSPUMRSA-N 166.264 2.504 30 40 AFEB C=CCC(CC=C)(CC=C)C(=O)OC 115965812 IDHIOZIGZKWKQW-UHFFFAOYSA-N 194.274 2.874 30 40 AFEB Cn1cccc1/C=N/c1ccccc1 409104620 GBPCNHNLLVNFPS-JLHYYAGUSA-N 184.242 2.776 30 40 AFEB O=C1CCC/C1=C/c1ccccc1 1686622 ZFJFROHCPHULKY-LUAWRHEFSA-N 172.227 2.823 30 40 AFEB CC#CCOc1c(C)cccc1C 95982809 MWLUBUJFXWZQQS-UHFFFAOYSA-N 174.243 2.706 30 40 AFEB CC1(C)/C(=N\O)[C@@]2(C)CC[C@H]1C2 100099973 POYGWXWGOBEMAT-SPZLPTGJSA-N 167.252 2.663 30 40 AFEB C=CCOCCSCCCC 5420818 QYOLHNILSUIJJB-UHFFFAOYSA-N 174.309 2.722 30 40 AFEB C=CCOc1c(F)cccc1F 32301990 XIQXUUAHYNZYRX-UHFFFAOYSA-N 170.158 2.530 30 40 AFEB C/C=C/C(=O)c1cccc(C)c1 101474760 DLUNNPXUTDZTJK-HWKANZROSA-N 160.216 2.754 30 40 AFEB O=C[C@H]1C[C@@H]1c1ccccc1Cl 75422243 AVPGUMBHRUQWET-APPZFPTMSA-N 180.634 2.642 30 40 AFEB C/C(=C\c1ccccc1)C(=O)/C=C\O 100190142 YHEWKHIJSFDSDR-UQGDGPGGSA-N 188.226 2.731 30 40 AFEB CCn1c(C#N)ccc1CCC(C)C 226024583 ORIXQSNZFUVJKV-UHFFFAOYSA-N 190.290 2.968 30 40 AFEB CC(/C=C/c1ccccc1)=NO 254624110 OGVPVEBIPIJKEJ-YJBPLEQHSA-N 161.204 2.550 30 40 AFEB C=CCCC(=O)c1ccccc1C#N 308460700 QAUMTFAAQCQPSM-UHFFFAOYSA-N 185.226 2.707 30 40 AFEB Cc1ccc(-n2cccc2C#N)cc1 165490 ASFPSMFKRRQDIX-UHFFFAOYSA-N 182.226 2.657 30 40 AFEB N#CCOc1cccc2ccccc12 2561791 QWUBGVLFZJFONA-UHFFFAOYSA-N 183.210 2.742 30 40 AFEB C=C[C@H]1CCCN1C(=O)OC(C)(C)C 34184527 HYHWHEBWKXKPGG-VIFPVBQESA-N 197.278 2.572 30 40 AFEB in-vitro COc1ccc(CC[C@@H](C)S)cc1 37846594 MIUVFOSZESASLR-SECBINFHSA-N 196.315 2.946 30 40 AFEB O=C1C=C(O)C[C@H](c2ccccc2)C1 100013157 ZFVDSCASCRHXCP-JTQLQIEISA-N 188.226 2.575 30 40 AFEB in-vitro C/C(=C\c1ccccc1)C(=O)/C=C/O 100412716 YHEWKHIJSFDSDR-XBLVEGMJSA-N 188.226 2.731 30 40 AFEB c1ccc([C@@]23CCCC[C@@H]2O3)cc1 1585358 DUDYJVLITCQGCP-RYUDHWBXSA-N 174.243 2.855 30 40 AFEB CC(C)(CCC#N)CCC#N 1654081 PXAXNOYLUCYRRJ-UHFFFAOYSA-N 150.225 2.620 30 40 AFEB CC[C@H](C#N)[C@H]1C=CCCC1 5080615 SSGJUMZBGPZEFP-ZJUUUORDSA-N 149.237 2.892 30 40 AFEB CCCCCNc1ncccc1C#N 19516117 UQVGYTMQISOJCF-UHFFFAOYSA-N 189.262 2.555 30 40 AFEB N#CCc1c[nH]c2c(Cl)cccc12 35635640 ZQEMFYCURAAFLI-UHFFFAOYSA-N 190.633 2.887 30 40 AFEB C[C@H](CS)c1ccccc1 80540588 TZSHURJWYGHGEK-MRVPVSSYSA-N 152.262 2.720 30 40 AFEB in-vitro c1ccc2c(O[C@H]3CO3)cccc2c1 38879838 AYDZZJIKFKEFEI-LBPRGKRZSA-N 186.210 2.575 30 40 AFEB C=Cc1ccc(NC(=O)C(=C)C)cc1 500005 PCSXIXHPRMZHRB-UHFFFAOYSA-N 187.242 2.844 30 40 AFEB FC(F)/C=N/Cc1ccccc1 34115490 WSTZSPXXAOOKKY-KPKJPENVSA-N 169.174 2.523 30 40 AFEB CC(F)(F)C(F)(F)C(F)(F)F 83749447 DUAKCVSNUIDZMC-UHFFFAOYSA-N 184.054 2.839 30 40 AFEB CCCc1ccc(C#N)n1CC(C)C 226025760 BLSCJEPZDLJHJX-UHFFFAOYSA-N 190.290 2.968 30 40 AFEB N#Cc1ccc(NC2CCC2)cc1 44480115 NESAEIGXYQOLME-UHFFFAOYSA-N 172.231 2.523 30 40 AFEB C[C@@H](C=O)c1cccc(Cl)c1 78946161 CAJSAEGDLKRNIB-ZETCQYMHSA-N 168.623 2.642 30 40 AFEB C=C(C)Cc1ccc(C#N)c(F)c1 85650668 JNDZMSWFHWIKRS-UHFFFAOYSA-N 175.206 2.816 30 40 AFEB COC1=CC(=O)[C@]2(C)CC[C@@H]1C2(C)C 100363592 LCWZVIODSIIJGJ-UFBFGSQYSA-N 194.274 2.542 30 40 AFEB CC[C@@H]1S[C@H](C)C/C(=N/O)[C@@H]1C 105301572 YHVCTXUGBPVHTM-FBGMSVMYSA-N 187.308 2.757 30 40 AFEB COc1c(C)cc(Cl)cc1C#N 40545489 GGVXIMQGNZUNRS-UHFFFAOYSA-N 181.622 2.529 30 40 AFEB CC1(C)CCC[C@@H](C#N)C1 70682721 FARIATAEMGAUQH-MRVPVSSYSA-N 137.226 2.726 30 40 AFEB in-vitro C=CCc1cc(F)cc(OC)c1 85650681 AAQLPHAVIDCQAD-UHFFFAOYSA-N 166.195 2.563 30 40 AFEB C=CO/N=C(\C)c1ccccc1 5370839 ZJFBQKLBKPAJGF-PKNBQFBNSA-N 161.204 2.571 30 40 AFEB CC(C)c1ccccc1CC#N 44368924 JNHQPAFFOHBPNL-UHFFFAOYSA-N 159.232 2.876 30 40 AFEB C=C[C@H](C)CC(C)C 91365356 FEZKAPRRVNNJTK-QMMMGPOBSA-N 112.216 2.855 30 40 AFEB C=CCCc1ccc(OC(C)=O)cc1 34513925 PCTCYTCNSBLFKX-UHFFFAOYSA-N 190.242 2.731 30 40 AFEB C[C@@H]1CCCC(C)(C)/C1=N\O 17161827 JNPJIYNFMFLRKN-JAGWFPCYSA-N 155.241 2.663 30 40 AFEB Cc1c(C)c(C)c(CC=O)c(C)c1C 34246631 FOANKKYRYOCRKV-UHFFFAOYSA-N 190.286 2.970 30 40 AFEB C=C1[C@H]2C=C[C@@H]3C(=C)[C@@H]4C=C[C@@H]1C4C23 71785744 PNYMXTCUMGDHQQ-QHMRNEKISA-N 182.266 2.963 30 40 AFEB CCO/C=C/C(=O)c1ccccc1F 82545888 CZJUDHVACOATBO-BQYQJAHWSA-N 194.205 2.559 30 40 AFEB C=C(C)C(=O)Nc1ccc(Cl)cc1 1387651 GXRCTSFTSSWVCN-UHFFFAOYSA-N 195.649 2.855 30 40 AFEB CC(C)CC/N=C1\CCCCCN1 2641796 OJWZAOXLFBPMQM-UHFFFAOYSA-N 182.311 2.595 30 40 AFEB C=CC[C@H]1CC=C[C@@H](CC=C)[N+]1(C)C 4320778 IAZILPDUJDGUJD-OLZOCXBDSA-N 192.326 2.912 30 40 AFEB O=C(/C=C/c1ccco1)c1ccoc1 5770278 LCBLGTQUYDDHNG-ONEGZZNKSA-N 188.182 2.769 30 40 AFEB CN[C@H](C#N)c1cccc2ccccc12 20378152 BRNHFUNFIKDOHW-CYBMUJFWSA-N 196.253 2.624 30 40 AFEB N#Cc1ccc(C#N)c2ccccc12 1716992 BENSWQOUPJQWMU-UHFFFAOYSA-N 178.194 2.583 30 40 AFEB CC(C)/C=N\OCCc1ccccc1 16922890 FXNNFQSADARVTQ-RAXLEYEMSA-N 191.274 2.888 30 40 AFEB CCCC(=O)c1cccc(C#N)c1 196048643 OMDHPOSJTIUROC-UHFFFAOYSA-N 173.215 2.541 30 40 AFEB C=CCOc1c(C)cc(C)cc1C#N 225291696 XKPADKUQAKUAOV-UHFFFAOYSA-N 187.242 2.740 30 40 AFEB CC/N=C(\Cl)N(C)c1ccccc1 12495608 JKYZKPUMZGESBM-ZRDIBKRKSA-N 196.681 2.738 30 40 AFEB CC1=C(C)C[C@@H](C)[C@@H](C=O)C1 5369319 BJCRWNCKQBPGHU-NXEZZACHSA-N 152.237 2.568 30 40 AFEB CC(=O)/C=C\c1ccccc1Cl 12370863 FHDSETHROOWFCQ-SREVYHEPSA-N 180.634 2.942 30 40 AFEB COc1ccc([C@H](C)S)cc1F 20476612 RXSHACYMATWDEP-LURJTMIESA-N 186.251 2.825 30 40 AFEB C[C@H](C/C=N/O)CC(C)(C)C 91690425 FHWPLZDGTGCULC-VSBFRKNKSA-N 157.257 2.909 30 40 AFEB in-vitro N#Cc1ccccc1C(=O)C1CCCC1 2514351 GBEFWVXZZRTNFV-UHFFFAOYSA-N 199.253 2.931 30 40 AFEB CCC(=O)[C@H](C#N)c1cccc(C)c1 49806165 NVRFEOYNZOHKPC-LLVKDONJSA-N 187.242 2.581 30 40 AFEB CCCCC[C@H]1CC(=O)C=C(O)C1 100042186 CBHXMWWKQZREOA-SECBINFHSA-N 182.263 2.988 30 40 AFEB O=C1C=CC=C/C1=C/Nc1ccccc1 103684230 GVHXCXKLYZOBKS-KHPPLWFESA-N 197.237 2.678 30 40 AFEB Cc1ccc(-n2cccc2C#N)cc1C 223724501 BBTFJVMPWHZLAD-UHFFFAOYSA-N 196.253 2.966 30 40 AFEB N#CC1(Cc2ccc(F)c(F)c2)CC1 259114172 KTOVPKGZJNGTLA-UHFFFAOYSA-N 193.196 2.811 30 40 AFEB C=C(C)CCCCCC(=O)O 2579549 KNZICJALHORLPJ-UHFFFAOYSA-N 156.225 2.598 30 40 AFEB C=CCCc1ccccc1OC 32144520 GCXIEZRTVBNQLA-UHFFFAOYSA-N 162.232 2.814 30 40 AFEB Cc1cc(C)c(OCC#N)c(C)c1 40432967 MXLNOZLVILSSLX-UHFFFAOYSA-N 175.231 2.514 30 40 AFEB N#Cc1csc(C(F)(F)F)c1 83272603 OHMBUMZOVOFRPL-UHFFFAOYSA-N 177.150 2.639 30 40 AFEB Cl/C(=N\C1CC1)c1ccccc1 4218442 MFCGNGCWMJFDKJ-BENRWUELSA-N 179.650 2.834 30 40 AFEB in-vitro CCCN[C@@H](C)c1cccc(C#N)c1 37184402 HTZWOCDXFZIESA-JTQLQIEISA-N 188.274 2.619 30 40 AFEB COc1ccc(C#CC2CC2)cc1F 95632218 IBWDDYFEQFRKSN-UHFFFAOYSA-N 190.217 2.596 30 40 AFEB C=C[C@@H](C)[C@@H](O)CCc1ccccc1 5528840 PXGZVEMZSFQBCV-YPMHNXCESA-N 190.286 2.802 30 40 AFEB CCCCCC/C(C)=N\O 100062243 GZRPVYSKBVDCBV-HJWRWDBZSA-N 143.230 2.807 30 40 AFEB C=C(C(C)C)C1CC1 1680782 ISMFOBHMADMIFL-UHFFFAOYSA-N 110.200 2.609 30 40 AFEB Cc1cc(C)c(/N=C\N(C)C)c(C)c1 104150878 KKEQDORUHMADQW-JYRVWZFOSA-N 190.290 2.833 30 40 AFEB C=C[C@@H](C)CC(C)C 2528310 FEZKAPRRVNNJTK-MRVPVSSYSA-N 112.216 2.855 30 40 AFEB CC(=O)/C=C(/C)Nc1cccc(F)c1 4265258 XMSPEJYGXPCRSC-VURMDHGXSA-N 193.221 2.730 30 40 AFEB C#CCN[C@H](C)c1cccc(Cl)c1 19875644 GEBFAFCHVWEUFG-SECBINFHSA-N 193.677 2.624 30 40 AFEB C=C(C)C[C@@H](N)c1ccccc1 83824507 HFBGVXDFFSUEEI-LLVKDONJSA-N 161.248 2.653 30 40 AFEB Fc1cc(C#CC2CC2)cc(F)c1F 95632746 MMUDAKNNTQFZHC-UHFFFAOYSA-N 196.171 2.865 30 40 AFEB N#Cc1cccn1C1CCCCC1 160443038 CLWPKLAZNOWLRQ-UHFFFAOYSA-N 174.247 2.865 30 40 AFEB CCCCCCCC[C@@H](C#N)C(=O)O 3033115 WEHDENOCYBOHHJ-JTQLQIEISA-N 197.278 2.961 30 40 AFEB O=C[C@H]1C[C@H]1c1ccc(Cl)c(F)c1 96530102 FXXJAPHHJGRRLW-SFYZADRCSA-N 198.624 2.782 30 40 AFEB C[C@H]1CCCC(C)(C)/C1=N/O 104259484 JNPJIYNFMFLRKN-IVJKGPJYSA-N 155.241 2.663 30 40 AFEB C[C@@H](C#N)CC(=O)c1ccc(F)cc1 33426692 NRNSHBGRQZODKD-MRVPVSSYSA-N 191.205 2.558 30 40 AFEB in-vitro COc1c(C#N)cc(Cl)c(C)c1C 57339816 BBZFSMFDZLYVBH-UHFFFAOYSA-N 195.649 2.837 30 40 AFEB CC(C)c1ccc(C#N)nc1Cl 307270509 AEYZQINZEGJJCK-UHFFFAOYSA-N 180.638 2.730 30 40 AFEB C=C[C@H](C)[C@@H](O)CCc1ccccc1 5527823 PXGZVEMZSFQBCV-AAEUAGOBSA-N 190.286 2.802 30 40 AFEB CC(=O)/C=C/c1cccc(N=S)c1 5601799 KOHZLWLARBLXOT-AATRIKPKSA-N 191.255 2.651 30 40 AFEB N#Cc1cccc(NCc2ccco2)c1 19921995 RSTCCZVGLXQQNN-UHFFFAOYSA-N 198.225 2.763 30 40 AFEB C=CCOc1c(C)cc(C=O)cc1C 20424495 MMTHTLNEIKSNSP-UHFFFAOYSA-N 190.242 2.681 30 40 AFEB CCn1cccc1/C=N/c1cccnc1 408932925 FTMYWHHQAOCPJU-GXDHUFHOSA-N 199.257 2.654 30 40 AFEB CCCCCCC#CC(OC)OC 2019763 RPJGIPAAHSGBEZ-UHFFFAOYSA-N 184.279 2.579 30 40 AFEB C=CCc1cc(F)c(F)c(OC)c1 43505092 OSCWKXTUDMWJSE-UHFFFAOYSA-N 184.185 2.702 30 40 AFEB O=C[C@@H]1CCCCc2ccccc21 74942570 RQORLPGPBSEBHQ-NSHDSACASA-N 174.243 2.696 30 40 AFEB in-vitro C#C[C@H](C[C@H](C)CC(C)(C)C)NC 1693464 ADWZMUVGRLHOTD-WDEREUQCSA-N 181.323 2.670 30 40 AFEB C=CCc1ccc(C(=O)OCC)s1 34552293 SQHREYMIOWPUPA-UHFFFAOYSA-N 196.271 2.653 30 40 AFEB C=C(F)COC(=O)CCCCCC 39185332 ADXRARZFIJKBMB-UHFFFAOYSA-N 188.242 2.983 30 40 AFEB O=C[C@@H]1C[C@@H]1c1ccccc1Cl 75422245 AVPGUMBHRUQWET-CBAPKCEASA-N 180.634 2.642 30 40 AFEB C/C(=N/O)[C@H]1C[C@H]1c1ccccc1 575423435 NIHVGWBWZROMQR-IESZJLAKSA-N 175.231 2.640 30 40 AFEB C=C(C)C(=O)N(CCCC)CCCC 2571937 LZMQMUZCPILQGI-UHFFFAOYSA-N 197.322 2.991 30 40 AFEB CCCCNc1ccc(C#N)cc1 19867524 UFGIEPJMQLQOQL-UHFFFAOYSA-N 174.247 2.770 30 40 AFEB c1cc(C2CC2)cc([C@@H]2CO2)c1 87013587 HWNZISHQPBUCHJ-NSHDSACASA-N 160.216 2.635 30 40 AFEB C#Cc1ccc(C(F)(F)F)s1 196504823 XZBLWVVVUBTLLB-UHFFFAOYSA-N 176.162 2.748 30 40 AFEB C=CO/N=C(\C)c1cccs1 5370850 JTJBKPLDZQREFH-VQHVLOKHSA-N 167.233 2.632 30 40 AFEB CC[C@@H]1S[C@H](C)C/C(=N/O)[C@H]1C 137125338 YHVCTXUGBPVHTM-NFCFECBUSA-N 187.308 2.757 30 40 AFEB C=C[C@H](C)CCCC 2037578 QDMFTFWKTYXBIW-QMMMGPOBSA-N 112.216 2.999 30 40 AFEB Cl/C(=N\C1CC1)c1cccs1 4218493 OTDDOCSWRCZQEK-NTMALXAHSA-N 185.679 2.896 30 40 AFEB in-vitro CCOc1ccc(Cl)cc1C#N 6351476 KORASMZLPOQMME-UHFFFAOYSA-N 181.622 2.610 30 40 AFEB CC1=CC[C@H](C(C)C)CC1=O 12153091 WPGPCDVQHXOMQP-VIFPVBQESA-N 152.237 2.568 30 40 AFEB endogenous,in-man N#CC1(c2c(F)cccc2F)CCC1 75933881 RVWMRQGDXZRNJE-UHFFFAOYSA-N 193.196 2.910 30 40 AFEB CC(C)COc1ccc(C#N)c(F)c1 82644263 VSDJIFXYRQLGJY-UHFFFAOYSA-N 193.221 2.732 30 40 AFEB C/N=C/c1ccc(C(C)C)cc1 6377339 LHQHJLHXHFUHCF-XYOKQWHBSA-N 161.248 2.859 30 40 AFEB C#Cc1ccc(F)cc1C(F)(F)F 66319045 PCWLWQPAIPPLSP-UHFFFAOYSA-N 188.123 2.826 30 40 AFEB C=C(C)[C@H]1CC=C(/C=N\O)CC1 104034049 XCOJIVIDDFTHGB-QBQSQJOESA-N 165.236 2.749 30 40 AFEB in-vitro N#CCCCOc1cccc(F)c1F 62614816 WDYZQNBJNJBIFN-UHFFFAOYSA-N 197.184 2.647 30 40 AFEB C=C[C@H](C)S[C@H](C)C=C 95877985 KWASXKMRCQKZAF-OCAPTIKFSA-N 142.267 2.869 30 40 AFEB C=C1[C@H]2CC[C@@H](C2)C1(C)C 100020477 CRPUJAZIXJMDBK-IUCAKERBSA-N 136.238 2.999 30 40 AFEB biogenic,in-man CC1=CCCC(C)(C)[C@@H]1C#N 39074157 UOVUMVMXXWGMRM-SECBINFHSA-N 149.237 2.892 30 40 AFEB in-vitro CCCCCC#C[C@@H]1OC1(C)C 1567007 YCIJWNWXRRSFDL-JTQLQIEISA-N 166.264 2.748 30 40 AFEB C=C(C)CC/C=C/C 1597080 LXKRFDPUBWVICN-SNAWJCMRSA-N 110.200 2.919 30 40 AFEB in-vitro Cc1cc(C)c(C#N)c(N=[N+]=[N-])n1 16283464 GMJXVDROHKEBGR-UHFFFAOYSA-N 173.179 2.512 30 40 AFEB C#CC1(Cl)CCCCC1 2383255 GBHYSRYVIVDDHC-UHFFFAOYSA-N 142.629 2.561 30 40 AFEB CC(C)CC(=O)C#Cc1ccccc1 32151462 YSNUZHGXXPVDOQ-UHFFFAOYSA-N 186.254 2.653 30 40 AFEB C#Cc1cc(Cl)ccc1Cl 58626269 HBRQLSFKMQAUJB-UHFFFAOYSA-N 171.026 2.975 30 40 AFEB c1ccc(C[C@]23CCCC[C@@H]2O3)cc1 1646264 UYTMWSPGDHTXIO-QWHCGFSZSA-N 188.270 2.941 30 40 AFEB CC1=Nc2ccccc2[C@@]1(C)C#N 3847675 JEJFALJGJACQOL-NSHDSACASA-N 170.215 2.574 30 40 AFEB N#Cc1cc(Cc2ccccc2)ccn1 34618913 WBTYJEKADPHWEW-UHFFFAOYSA-N 194.237 2.544 30 40 AFEB C#Cc1cccc(Cl)c1C 62605398 QPPTVULNPGMPAN-UHFFFAOYSA-N 150.608 2.630 30 40 AFEB [N-]=[N+]=Nc1ccc(Cl)nc1 86245511 RKCOCNNDMTVMJM-UHFFFAOYSA-N 154.560 2.677 30 40 AFEB CC[C@H](C)C(=O)c1cccc(C#N)c1 306686053 JTPRYMDXXWTIPI-VIFPVBQESA-N 187.242 2.787 30 40 AFEB c1ccc(N=C2CCCC2)nc1 3885701 PSHJVIOZMIRCOP-UHFFFAOYSA-N 160.220 2.728 30 40 AFEB N#CCc1ccc(Cl)c(F)c1F 261507081 FCJBEXNATSEZRX-UHFFFAOYSA-N 187.576 2.684 30 40 AFEB CC1=CC(=O)[C@H](CCC#N)C(C)(C)C1 1737242 VTIFMDJOBUCVCP-JTQLQIEISA-N 191.274 2.852 30 40 AFEB O/N=C1/CCCC[C@@H]1c1ccccn1 13115862 GVMAYKQRHPICEB-JLDYROKLSA-N 190.246 2.569 30 40 AFEB COc1c(C#N)ccc2ccccc12 71256677 JTCKFGOPGDRDJK-UHFFFAOYSA-N 183.210 2.720 30 40 AFEB N#Cc1cccc2ccc(C=O)cc12 71256868 CDWBJHLTJYJGKQ-UHFFFAOYSA-N 181.194 2.524 30 40 AFEB CC(C)=CC(=O)c1occc1C 15150842 XWFVDCOWPBJQFH-UHFFFAOYSA-N 164.204 2.737 30 40 AFEB biogenic,in-vitro C=C(C)C(=O)c1ccccc1N(C)C 164334887 RAXSDUXYGSYFGD-UHFFFAOYSA-N 189.258 2.511 30 40 AFEB C=CC[N+](CC=C)(CC=C)CC=C 1689549 SAJMIAZRBZSBQM-UHFFFAOYSA-N 178.299 2.547 30 40 AFEB CCO/C=C/C(=O)c1ccccc1C 82556771 KWYJQPSRVZWCBE-CMDGGOBGSA-N 190.242 2.728 30 40 AFEB CCCOc1c(C)cccc1C#N 221144059 HUHHWRHFBLANCJ-UHFFFAOYSA-N 175.231 2.656 30 40 AFEB O/N=C1\CCCC#CCCCC1 336514 IPNXBIUNRHVWMX-KHPPLWFESA-N 165.236 2.564 30 40 AFEB COc1ccccc1C[C@@H](C)S 37735040 ULAATGSCZLBFOX-MRVPVSSYSA-N 182.288 2.556 30 40 AFEB N#C[C@H]1CCc2ccc(Cl)cc21 41200252 KDUGYAFJPILFDN-MRVPVSSYSA-N 177.634 2.893 30 40 AFEB in-vitro COc1cc(C#N)ccc1C(F)F 238466129 UTSBPRCAXKYORY-UHFFFAOYSA-N 183.157 2.504 30 40 AFEB C=C1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C 4266290 XWHIOJOWXZILNH-GZMMTYOYSA-N 164.248 2.568 30 40 AFEB CC(C)(C#N)c1cccc(F)c1 37934411 JCMIPICRZKCQAV-UHFFFAOYSA-N 163.195 2.627 30 40 AFEB in-vitro C=CC[C@@H](O)c1cccc(C)c1 42394737 LUJZDTFPEDVIGN-LLVKDONJSA-N 162.232 2.605 30 40 AFEB CC[C@@](C)(C#N)/N=N\[C@@](C)(C#N)CC 100008507 AVTLBBWTUPQRAY-USWLSBMTSA-N 192.266 2.823 30 40 AFEB O/N=C1\CC2C[C@@H]3CC1C[C@@H](C2)C3 108424321 ZHDRQJWVVAYIQP-KAFPPDKVSA-N 179.263 2.663 30 40 AFEB C=CC[C@@H]1CCCC/C1=C/C(=O)O 1716798 WNBPHPPUTNLABS-URLRMUCDSA-N 180.247 2.764 30 40 AFEB N#CCCc1ccc(CCC#N)cc1 77865324 LZYOMOGCDQXSGQ-UHFFFAOYSA-N 184.242 2.599 30 40 AFEB CCCCCCC[C@H](C)CO 2578932 BEGNRPGEHZBNKK-JTQLQIEISA-N 158.285 2.975 30 40 AFEB in-vitro CCC[C@H](C=O)c1ccccc1 34349655 UIXIZFIUMREAFZ-LLVKDONJSA-N 162.232 2.769 30 40 AFEB in-vitro Cc1cc(C)cc(CCS)c1 58518149 NBOFTORRZVRZAD-UHFFFAOYSA-N 166.289 2.776 30 40 AFEB C#Cc1cccc2cccc(C#C)c12 111334152 IENBVLHUZUIOSC-UHFFFAOYSA-N 176.218 2.802 30 40 AFEB C=CCn1c(C)c(C=O)c2ccccc21 309041 QQGYEUQTEYCMOQ-UHFFFAOYSA-N 199.253 2.948 30 40 AFEB in-vitro C=CCC(F)=C(F)F 1707242 QWSXJTYKCBAUTM-UHFFFAOYSA-N 122.089 2.640 30 40 AFEB C=C(Br)C(C)C 136709527 URVWKTROBMKSAQ-UHFFFAOYSA-N 149.031 2.551 30 40 AFEB Cc1csc(C#C[Si](C)(C)C)n1 231469807 DJVMNCQGQCKMAB-UHFFFAOYSA-N 195.363 2.680 30 40 AFEB CCO/N=C(\C)c1ccc(F)c(F)c1 4276811 RSRSXQRNRHQKNV-NTUHNPAUSA-N 199.200 2.725 30 40 AFEB COc1ccc(C)cc1[C@@H](C)S 20476564 JIZBZLVJMBITND-MRVPVSSYSA-N 182.288 2.994 30 40 AFEB CCOc1c(C#N)cnc2ccccc12 36913384 YNNZCVACDPGESO-UHFFFAOYSA-N 198.225 2.505 30 40 AFEB in-vitro C=C(C)Cn1c(C)nc2ccccc21 553138 BKFZXNWIZUMBRZ-UHFFFAOYSA-N 186.258 2.921 30 40 AFEB CCCC/C=C1\CCCC1=O 1867704 YZKUNNFZLUCEET-RMKNXTFCSA-N 152.237 2.856 30 40 AFEB CCO/C=C/C(=O)c1cccc(F)c1 82545887 HWZRJVAOYFEITD-VOTSOKGWSA-N 194.205 2.559 30 40 AFEB C=C1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 100366378 XWHIOJOWXZILNH-LDYMZIIASA-N 164.248 2.568 30 40 AFEB C/C=C(/C)B1OC(C)(C)C(C)(C)O1 170026767 HEZPWTQUZJEVQF-FPLPWBNLSA-N 182.072 2.584 30 40 AFEB C=C(CC)[C@H](C)CC 2563455 YXLCVBVDFKWWRW-MRVPVSSYSA-N 112.216 2.999 30 40 AFEB C=CCc1cc(F)cc(F)c1OC 43505093 IBMPHYQFLBWGME-UHFFFAOYSA-N 184.185 2.702 30 40 AFEB CCc1cc(Cl)c(OC)c(C#N)c1 57339529 VFAZRKAROQMORT-UHFFFAOYSA-N 195.649 2.783 30 40 AFEB CC(C)=C1CC(=C(C)C)C1=O 4273554 ZUNLZBCQKRTXOW-UHFFFAOYSA-N 150.221 2.632 30 40 AFEB CC(C)=CC(=O)c1ccc(C#N)cc1 75576888 AJOWBHDEGSYALW-UHFFFAOYSA-N 185.226 2.707 30 40 AFEB CCc1cc(C#N)n(C(C)C)c1 78405003 GJWVWOHZEASYPU-UHFFFAOYSA-N 162.236 2.503 30 40 AFEB N#CC1(c2ccccc2N)CCCC1 20154424 ITTDNDBQKKNEJT-UHFFFAOYSA-N 186.258 2.604 30 40 AFEB O=CC12CCCC(CC1)CC2 34227308 CGIAAJDEOYJOIN-UHFFFAOYSA-N 152.237 2.546 30 40 AFEB C=C[C@]1(OC)C[C@H]2C=C[C@H]3C=C[C@H]1[C@@H]32 45070809 BKQBARZJSFPMTA-PPCPHDFISA-N 188.270 2.566 30 40 AFEB C=C(C)[C@H](C)CCC 80810451 LVLXQRZPKUFJJQ-MRVPVSSYSA-N 112.216 2.999 30 40 AFEB C=CC[C@H](C)/C=C\C 83333156 ITKKJSFRRSLPHX-TVSKSKRASA-N 110.200 2.775 30 40 AFEB CCOc1ccc(/C(CC)=N/O)cc1 100011037 QTKPGQSCJWTLEU-VAWYXSNFSA-N 193.246 2.674 30 40 AFEB C[C@@H](S)c1cccs1 6661652 NCCCTQRHFVSOMP-RXMQYKEDSA-N 144.264 2.739 30 40 AFEB in-vitro N#CC1CCc2ccccc2CC1 95643262 VAIMWTWZWWKYJK-UHFFFAOYSA-N 171.243 2.705 30 40 AFEB in-vitro C=C(c1ccccc1)[C@H](N)C(C)C 72207934 AFNSEXXQHUANGX-GFCCVEGCSA-N 175.275 2.683 30 40 AFEB C=CCO[C@H](C)c1ccc(N)cc1 72209982 GRSHOUWFKHQKSC-SECBINFHSA-N 177.247 2.532 30 40 AFEB N#CCc1ccc(-c2ccccc2)cn1 91362182 STRHFXTYQBHAAI-UHFFFAOYSA-N 194.237 2.815 30 40 AFEB CC1(C)CCC[C@H](C#N)C1 70682720 FARIATAEMGAUQH-QMMMGPOBSA-N 137.226 2.726 30 40 AFEB in-vitro N#CCCCOc1c(F)cccc1F 88190325 YRHUYBJCRKZKHE-UHFFFAOYSA-N 197.184 2.647 30 40 AFEB C=C(C)c1ccccc1F 82762002 WFJHNYUPPXZFCI-UHFFFAOYSA-N 136.169 2.859 30 40 AFEB in-vitro C=CCCCCCCCCN 34518913 PNZIEPZTTIEZBY-UHFFFAOYSA-N 155.285 2.862 30 40 AFEB in-vitro Cc1cccc(-c2ccc(C#N)cc2)n1 45028350 RYSJIZPKKIDHRE-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB Cc1cc(C)cc(-n2cccc2C#N)c1 223724840 FTUHXBWVGCCWHS-UHFFFAOYSA-N 196.253 2.966 30 40 AFEB C=C(Br)CCCC#N 2567416 FUAOXCAUSRUFSI-UHFFFAOYSA-N 174.041 2.589 30 40 AFEB CC1=C2CCCC[C@@H]2CCC1=O 100243102 BQEMOFCSORNWQA-SECBINFHSA-N 164.248 2.856 30 40 AFEB N#Cc1cc(F)cc(C(F)F)c1 117440206 NUMRZSOZZGYZDF-UHFFFAOYSA-N 171.121 2.635 30 40 AFEB CCOc1cccc(C2(C#N)CC2)c1 238290635 VYFASTVKPUQXLH-UHFFFAOYSA-N 187.242 2.640 30 40 AFEB C=C1CCC(=C)CC1 2037489 JPBHXVRMWGWSMX-UHFFFAOYSA-N 108.184 2.673 30 40 AFEB CCN(CC)CCCCCCC#N 2507900 ZTWBNXMVYJDZOX-UHFFFAOYSA-N 182.311 2.802 30 40 AFEB C=CC[C@@H](Cc1ccccc1)C(=O)O 6692295 VDJGCNARLOCVIY-NSHDSACASA-N 190.242 2.506 30 40 AFEB N#CC1(Cc2ccccc2F)CC1 259088606 JADYNBGQUBLRJA-UHFFFAOYSA-N 175.206 2.672 30 40 AFEB CC(C)[C@H]1CC[C@@](C)(C=O)C1 1626986 IZQRZCDUSFMEBI-VHSXEESVSA-N 154.253 2.648 30 40 AFEB C=C(C)Cc1ccc2c(c1)CCO2 43502405 RBPVRRZSRJKMMG-UHFFFAOYSA-N 174.243 2.740 30 40 AFEB C=C1/C(=N/OC)C[C@@H]2C[C@@H]1C2(C)C 100735698 UFNUJHYLENNBLC-QYCKTSFUSA-N 179.263 2.611 30 40 AFEB CC(C)C#C[Si](C)(C)C 195768098 IUSKEAGRJCRTEC-UHFFFAOYSA-N 140.302 2.523 30 40 AFEB C=CC(=C)CCCC(C)(C)O 2034834 DUNCVNHORHNONW-UHFFFAOYSA-N 154.253 2.670 30 40 AFEB endogenous,in-man CC1=CC(=O)C(=C(C)C)CC1 18157343 HKZQJZIFODOLFR-UHFFFAOYSA-N 150.221 2.632 30 40 AFEB endogenous,in-man CC(C)/C=C\C(=O)CC(C)C 100231319 CZOUKEVZSCNCAE-WAYWQWQTSA-N 154.253 2.814 30 40 AFEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N\O)C2 100834570 OVFDEGGJFJECAT-HSDIGJHZSA-N 167.252 2.663 30 40 AFEB C[C@@H](S)C1CCCCC1 37367271 ZXQYPARNFOKKKR-SSDOTTSWSA-N 144.283 2.885 30 40 AFEB in-vitro CCc1cccc2c(C#N)c[nH]c12 82587705 OHXMODDUQBAYFY-UHFFFAOYSA-N 170.215 2.602 30 40 AFEB C=CC1(C=C)CCCC1 71256306 LTHOEFVQVYPUQP-UHFFFAOYSA-N 122.211 2.919 30 40 AFEB N#Cc1cccc2nccc(Cl)c12 95635270 CZFLCFMMESPBGQ-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB in-vitro C[Si](C)(C)C#CCOC=C1CC1 195498918 NPIIIYVZKHQUAW-UHFFFAOYSA-N 180.323 2.562 30 40 AFEB C=CC[C@H](O)c1ccc(C)c(F)c1 15441096 VKRVXWMJSBTSNR-NSHDSACASA-N 180.222 2.744 30 40 AFEB CCc1ccccc1[C@@H]1C[C@H]1C#N 218685089 FIPSSNQYXHQMJO-CMPLNLGQSA-N 171.243 2.876 30 40 AFEB N#CC1(Cc2ccc(F)cc2F)CC1 259317503 XSBXQZJFIJPINS-UHFFFAOYSA-N 193.196 2.811 30 40 AFEB CCCCCCCC[C@H]1C[C@@H]1C(N)=O 2099837 IEHQZROEAPZISA-QWRGUYRKSA-N 197.322 2.858 30 40 AFEB biogenic C=CCn1cnc2cc(C)c(C)cc21 572544 AVPSYBPUBKCUFO-UHFFFAOYSA-N 186.258 2.839 30 40 AFEB Cc1cccc(-n2cccc2C#N)c1 35975737 XWMDAZUZVNNFMT-UHFFFAOYSA-N 182.226 2.657 30 40 AFEB Oc1ccccc1/C=N\c1ccccn1 96298826 DYOIUODXXXAPDU-ZROIWOOFSA-N 198.225 2.538 30 40 AFEB C/C=C/C(=O)c1cc(F)cc(OC)c1 307678181 KFPICAMAZXWNRI-ONEGZZNKSA-N 194.205 2.593 30 40 AFEB C=C(C)CCC[C@H](C)CCO 2508248 JGQFVRIQXUFPAH-JTQLQIEISA-N 156.269 2.751 30 40 AFEB endogenous,in-man C=C1CC[C@@H](C(=O)OC(C)(C)C)C1 196704153 RMLXDKMWCCSDAJ-SECBINFHSA-N 182.263 2.684 30 40 AFEB Cc1nc(C#N)c2ccccc2c1C 225747422 WOSINFGZTRUJDO-UHFFFAOYSA-N 182.226 2.723 30 40 AFEB CC[C@@H](C)C(=O)c1cccc(C#N)c1 306686050 JTPRYMDXXWTIPI-SECBINFHSA-N 187.242 2.787 30 40 AFEB C=C1CCCC[C@@H]1C 2507878 QJXCDRBHYIAFTH-QMMMGPOBSA-N 110.200 2.753 30 40 AFEB C[C@@H]1[C@H]2C[C@H](C/C2=N\O)C1(C)C 4837618 HHZVCCHVDIVHOG-FSWZDCMNSA-N 167.252 2.519 30 40 AFEB Cc1c(C)c(C)c2c(c1C)C/C2=N/O 17014899 NWACZYDHOBNPSN-QBFSEMIESA-N 189.258 2.655 30 40 AFEB C=C(Cl)Cc1cccc(C)n1 43209577 IQNKHRRYHILNHQ-UHFFFAOYSA-N 167.639 2.685 30 40 AFEB COc1c(Cl)cc(C)cc1C#N 57339522 NYMPMMGEEGGUAB-UHFFFAOYSA-N 181.622 2.529 30 40 AFEB CC(C)C(=O)/C=C\c1ccccc1 12494801 CAXIQKXPSQYDIR-HJWRWDBZSA-N 174.243 2.925 30 40 AFEB C#CCN[C@@H](C)c1cccc(Cl)c1 19875645 GEBFAFCHVWEUFG-VIFPVBQESA-N 193.677 2.624 30 40 AFEB CN(C)/N=C1/C[C@H]2CC[C@]1(C)C2(C)C 36056805 WWWRFMZVFNRLOC-YJPCUNEESA-N 194.322 2.750 30 40 AFEB N#CC1(COc2ccccc2)CCC1 85390331 JFNASXSSJXXCBS-UHFFFAOYSA-N 187.242 2.759 30 40 AFEB Cc1nc(Cl)cc(Cl)c1C#N 96032285 HLWFDJBNEJHPJW-UHFFFAOYSA-N 187.029 2.569 30 40 AFEB C/C(=N\O)[C@@H]1C[C@H]1c1ccc(F)cc1 5382201 LZZVLKBPGRAIAO-IMXZGNLGSA-N 193.221 2.779 30 40 AFEB C=CCC[C@H](C)CC 1767968 WNEYWVBECXCQRT-MRVPVSSYSA-N 112.216 2.999 30 40 AFEB CCCCOc1ccccc1C#N 5951685 IMAGJJUELPRODU-UHFFFAOYSA-N 175.231 2.737 30 40 AFEB N#CC(F)(F)c1ccc(F)cc1F 131728673 HKNLSCHZGJOVQW-UHFFFAOYSA-N 189.111 2.580 30 40 AFEB Cc1cccc(C)c1-n1ccc(C#N)c1 223724173 WELDCFMRBOFSSM-UHFFFAOYSA-N 196.253 2.966 30 40 AFEB Oc1ccc(/C=N/c2cccnc2)cc1 431853 HUTAHNQWKMSIDM-RIYZIHGNSA-N 198.225 2.538 30 40 AFEB C=C(C)[C@H]1CC[C@@H](C)[C@@H](OC(C)=O)C1 4521481 TUSIZTVSUSBSQI-USWWRNFRSA-N 196.290 2.930 30 40 AFEB endogenous,in-man N#C[C@H](C=O)c1cccc2ccccc12 22126386 ZBZSVJKHDLJXEQ-LLVKDONJSA-N 195.221 2.646 30 40 AFEB O/N=C1\CCC\C1=C\c1ccco1 33487678 UGOKDRQCTOLNPS-QEFCTBRHSA-N 177.203 2.677 30 40 AFEB N#C[C@@H]1CCOc2ccc(Cl)cc21 41206559 PLPYVXJDZSNAFO-ZETCQYMHSA-N 193.633 2.730 30 40 AFEB C=CCOC(CCC)OCC=C 1569201 UYSVKUWLZQFGJB-UHFFFAOYSA-N 170.252 2.518 30 40 AFEB O/N=C/c1c[nH]c2cc(Cl)ccc12 32093193 ULFNMNTUPFTZBG-LFYBBSHMSA-N 194.621 2.629 30 40 AFEB COc1ccc(CC[C@H](C)S)cc1 37846593 MIUVFOSZESASLR-VIFPVBQESA-N 196.315 2.946 30 40 AFEB C=C(C)C(=O)c1cccc(N(C)C)c1 161123018 NHFUJEVJORHGSD-UHFFFAOYSA-N 189.258 2.511 30 40 AFEB c1ccc(C[C@@]23CCCC[C@H]2O3)cc1 1646263 UYTMWSPGDHTXIO-OLZOCXBDSA-N 188.270 2.941 30 40 AFEB Cc1cc(C#N)cc(C(F)(F)F)c1 2382298 CSJHJNBBWUGJFY-UHFFFAOYSA-N 185.148 2.886 30 40 AFEB in-vitro C=C(c1ccccc1)[C@@H](N)C(C)C 72207933 AFNSEXXQHUANGX-LBPRGKRZSA-N 175.275 2.683 30 40 AFEB CC[C@@H](C)/N=C/c1ccccc1OC 95704720 WNIMEIHDWXWXAK-QQMDNXKGSA-N 191.274 2.913 30 40 AFEB CCc1ccccc1CCS 95729264 HIRRKMHVXDVMGL-UHFFFAOYSA-N 166.289 2.721 30 40 AFEB FC(F)(F)c1cccc([C@H]2CO2)c1 19257417 SDZLYPFMASMVQF-MRVPVSSYSA-N 188.148 2.777 30 40 AFEB in-vitro C=CC/N=N/Nc1ccc(C)cc1 44075672 OIXBKQSMGDSGMN-UHFFFAOYSA-N 175.235 2.960 30 40 AFEB CC1(C)[C@@H]2C=C/C(=N\O)[C@@]1(C)CC2 4266994 VVLVKIUAFXAMBW-OICQHFNNSA-N 179.263 2.829 30 40 AFEB C=CC(C)(C)C(=C)C 1597071 OXYDHUPSYIQGAP-UHFFFAOYSA-N 110.200 2.775 30 40 AFEB C=CCc1ccc(C)s1 43505155 QFNLJQZPCWTEOE-UHFFFAOYSA-N 138.235 2.785 30 40 AFEB C=CCC[C@H](N)c1ccccc1 70594175 LWUOUJBBEWZNPM-NSHDSACASA-N 161.248 2.653 30 40 AFEB in-vitro COc1ccc(/C=C(\C)C(C)=O)cc1 12495309 XPZPSZIJTDXAGU-CMDGGOBGSA-N 190.242 2.688 30 40 AFEB C=C(C)C(=O)c1c(F)cccc1F 86477452 HGSQUUTYVKEBDG-UHFFFAOYSA-N 182.169 2.724 30 40 AFEB O=C1C=CC[C@H](c2ccccc2)C1 72209368 VXDPCLQPBZKKSK-NSHDSACASA-N 172.227 2.689 30 40 AFEB N#C[C@@H]1C[C@H]1c1ccc(F)c(F)c1 205317444 FQPDRPKWHJKGFR-YUMQZZPRSA-N 179.169 2.592 30 40 AFEB N#CC1(c2ccc(Cl)cn2)CCC1 261245740 DLCQWURRAGIQFG-UHFFFAOYSA-N 192.649 2.680 30 40 AFEB CCOc1ccc(C(C)(C)C#N)cc1 21986555 RVKMZSDROONVKC-UHFFFAOYSA-N 189.258 2.886 30 40 AFEB C=C[C@@H](C)S[C@H](C)C=C 95877987 KWASXKMRCQKZAF-HTQZYQBOSA-N 142.267 2.869 30 40 AFEB CC1(C)/C(=N\O)[C@@]2(C)CC[C@@H]1C2 16890835 POYGWXWGOBEMAT-RZIOALPKSA-N 167.252 2.663 30 40 AFEB N#Cc1c[nH]c(-c2ccccc2)c1 34179557 QHCBCVFLFCKZJA-UHFFFAOYSA-N 168.199 2.553 30 40 AFEB Cc1ccc(CC#N)cc1Cl 44368329 JVOMTMUTPSGLTA-UHFFFAOYSA-N 165.623 2.715 30 40 AFEB C=CCO[C@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@@H]12 4582296 CJBBUKCSNYALMD-LBELIVKGSA-N 190.286 2.790 30 40 AFEB Cc1ccc(N=[N+]=[N-])c([N+](=O)[O-])c1 32213271 GYBBGEGMFYCHPG-UHFFFAOYSA-N 178.151 2.845 30 40 AFEB in-vitro Cc1[nH]c2ccc(C#N)cc2c1C 36379574 MAQQEXCJSLDJFC-UHFFFAOYSA-N 170.215 2.656 30 40 AFEB in-vitro C#Cc1ccc(F)c2ccccc12 66319033 ARSKESVWCAQYBW-UHFFFAOYSA-N 170.186 2.960 30 40 AFEB C=CC[C@H](C)C(=O)OC(C)(C)C 98209839 UDIGCKZNGWGYKX-QMMMGPOBSA-N 170.252 2.540 30 40 AFEB in-vitro CC(C)[C@H](C=O)c1ccccc1 32006111 UKEXEDXJYSMZGZ-NSHDSACASA-N 162.232 2.625 30 40 AFEB endogenous,in-man C=C1CCC(F)(F)CC1 113192828 UANXQYTXUDFBKW-UHFFFAOYSA-N 132.153 2.752 30 40 AFEB C=C(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(C)=O 406967 HLHIVJRLODSUCI-DLOVCJGASA-N 196.290 2.930 30 40 AFEB biogenic,in-vitro CC(C)CC(=O)/C=C/c1ccco1 1632754 ARPBBWPSIYPLJI-AATRIKPKSA-N 178.231 2.908 30 40 AFEB C=CCO[C@@H]1C[C@@H]2C[C@@H]1[C@H]1CC=C[C@H]21 100973067 CJBBUKCSNYALMD-OBPIAQAESA-N 190.286 2.790 30 40 AFEB CC(C)COCC1(C#N)CC(C)C1 218745604 BAFKOTWVFMNXDZ-UHFFFAOYSA-N 181.279 2.599 30 40 AFEB C/C=C/C(=O)c1ccc(C)s1 232561468 WRFIGPVSMUVMTN-ONEGZZNKSA-N 166.245 2.815 30 40 AFEB C=C(C)CCCCC(=O)OCC 2567429 DVJMDIXBABOVGB-UHFFFAOYSA-N 170.252 2.686 30 40 AFEB C=C[C@@H](C)[C@H](O)c1ccccc1 5370719 DLSYQCLRLSWCDC-KOLCDFICSA-N 162.232 2.542 30 40 AFEB N#CC1(c2cc(F)ccc2F)CC1 75934295 LMDJENJFGKZYSN-UHFFFAOYSA-N 179.169 2.520 30 40 AFEB C=CC[C@H](C)CCC 79469088 BFGOGLKYJXQPJZ-QMMMGPOBSA-N 112.216 2.999 30 40 AFEB N#Cc1ccc(F)c(C(F)F)c1 107268061 BNYMCHXESCCMGV-UHFFFAOYSA-N 171.121 2.635 30 40 AFEB CC(C)c1ccc(C#CCCO)cc1 38064131 IBMJTTUNZSIFRY-UHFFFAOYSA-N 188.270 2.544 30 40 AFEB C=CCOc1c(C)cc(C)cc1C=O 66153185 YSJPIKYNGXTVJV-UHFFFAOYSA-N 190.242 2.681 30 40 AFEB N#Cc1cc(C2CC2)n2c1CCCC2 218298407 QRTFGBSXABOUEF-UHFFFAOYSA-N 186.258 2.573 30 40 AFEB C[C@@]12CCC=CC1=CC(=O)CC2 5081083 NBMYMYDUONUXAL-NSHDSACASA-N 162.232 2.632 30 40 AFEB C=CCOC(=O)CC1CCCCC1 38609808 UECFOOSFSUDPOR-UHFFFAOYSA-N 182.263 2.686 30 40 AFEB endogenous,in-man C=CCNCC[C@H](C)c1ccccc1 43532503 QCHJBYBJXKOSQF-LBPRGKRZSA-N 189.302 2.956 30 40 AFEB Cc1cc(F)cc(C2(C#N)CC2)c1 214104706 QKRRKYJCXKSISD-UHFFFAOYSA-N 175.206 2.689 30 40 AFEB CCCC1CCC(C=O)CC1 34768556 OZKLOXFZSOVSRA-UHFFFAOYSA-N 154.253 2.792 30 40 AFEB in-vitro CC1(C)/C(=N\O)[C@]2(C)CC[C@H]1C2 100099972 POYGWXWGOBEMAT-PFBCTZJRSA-N 167.252 2.663 30 40 AFEB CC(C)NCC=C=Nc1ccccc1 1686951 VBQHFYKNSLUEFE-UHFFFAOYSA-N 188.274 2.542 30 40 AFEB CC(C)[C@@H](C#N)Nc1ccccc1 5284830 TWTJGYGSDXJGLB-LLVKDONJSA-N 174.247 2.647 30 40 AFEB in-vitro N#CC(F)(F)c1ccc(Cl)cc1 32628178 AHAMRCBTHOZEAC-UHFFFAOYSA-N 187.576 2.955 30 40 AFEB in-vitro CSc1ccc(C#N)cc1C 38063630 BGEOBICMHWOYBC-UHFFFAOYSA-N 163.245 2.589 30 40 AFEB C=C(C)Cc1ccc2c(c1)OCCO2 39135115 HYGGXCXJRDMHEY-UHFFFAOYSA-N 190.242 2.576 30 40 AFEB COC(C)(C)CCC[C@H](C)CC=O 2038613 IDWULKZGRNHZNR-JTQLQIEISA-N 186.295 2.807 30 40 AFEB CC(C)/C=N/OCCc1ccccc1 5048422 FXNNFQSADARVTQ-JLHYYAGUSA-N 191.274 2.888 30 40 AFEB CC(C)C(=O)c1ccc(F)c(C#N)c1 32008345 IBZLCZGPIFYEDM-UHFFFAOYSA-N 191.205 2.536 30 40 AFEB N#CCc1c(Cl)ccc(F)c1F 91252177 DZNGMYTZQJRVAF-UHFFFAOYSA-N 187.576 2.684 30 40 AFEB in-vitro COc1ccc2c(C#N)cccc2c1 6018908 PGQFNNJLLVRLLW-UHFFFAOYSA-N 183.210 2.720 30 40 AFEB in-vitro N#CCC(=O)c1cc2ccccc2o1 2037392 GCABLKFGYPIVFC-UHFFFAOYSA-N 185.182 2.529 30 40 AFEB CCOc1c(C)cc(Cl)cc1C#N 107839974 SABFLBXXDFYBSB-UHFFFAOYSA-N 195.649 2.919 30 40 AFEB ON=C(Cl)c1ccc(Cl)cc1 245239499 JPBNMRDGFBFKLT-UHFFFAOYSA-N 190.029 2.715 30 40 AFEB CCCC[C@@H](C#N)c1ccccn1 13209008 HDRCYRSDFJQMGS-JTQLQIEISA-N 174.247 2.879 30 40 AFEB CC[C@@H](C#N)C(=O)c1sccc1C 36915928 OPRYCDTXDZOLAL-QMMMGPOBSA-N 193.271 2.789 30 40 AFEB CO[C@H](C#N)c1cc2ccccc2o1 211671015 MGPRNUCHXCKRHY-LLVKDONJSA-N 187.198 2.644 30 40 AFEB CC(C)CC1(C=O)CC(C)C1 96509238 QGROEIHPUFGJDK-UHFFFAOYSA-N 154.253 2.648 30 40 AFEB C/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100366917 SKKCFBLYKSFIAM-MNUUWDBISA-N 178.275 2.958 30 40 AFEB CCCCCCCCOC[C@@H]1CO1 1556640 HRWYHCYGVIJOEC-LLVKDONJSA-N 186.295 2.762 30 40 AFEB c1ccc(C[C@]23CCCC[C@H]2O3)cc1 1646262 UYTMWSPGDHTXIO-CHWSQXEVSA-N 188.270 2.941 30 40 AFEB CCCCCCCOCCCCO 85878644 RUKKFIKRYMMKPP-UHFFFAOYSA-N 188.311 2.746 30 40 AFEB C=CC/C=C/CCC 1674845 HYBLFDUGSBOMPI-BQYQJAHWSA-N 110.200 2.919 30 40 AFEB in-vitro C[C@@]1(C23CC4CC(CC(C4)C2)C3)CO1 39947125 RDBCWTRCHMASHZ-RFMXUXEOSA-N 192.302 2.992 30 40 AFEB in-vitro C/C(=N/O)[C@H]1C[C@H]1c1ccc(C)cc1 575423689 QNNCZMJDLOXNPI-YFNPVVSBSA-N 189.258 2.949 30 40 AFEB N#Cc1ccc(-c2ccccn2)cc1 1437364 CCMRFUCSFRRPNT-UHFFFAOYSA-N 180.210 2.620 30 40 AFEB COc1ccc2c(c1)CCC[C@@H]2C#N 34241485 YDZKXSJJOKITBK-SNVBAGLBSA-N 187.242 2.639 30 40 AFEB in-vitro N#Cc1ccc(C2CC2)cc1F 205505408 CCUYSGXQNWOZJS-UHFFFAOYSA-N 161.179 2.575 30 40 AFEB C(=N\Nc1ccccc1)\c1ccccn1 4578708 ZVOIMYHOERDLNX-UVTDQMKNSA-N 197.241 2.528 30 40 AFEB Cc1ccc(C#N)c(C(F)(F)F)c1 2382299 WCZWEODOIUKVHX-UHFFFAOYSA-N 185.148 2.886 30 40 AFEB in-vitro Cc1cccc(CCS)c1C 58518154 VUKUQIVNFNSKTO-UHFFFAOYSA-N 166.289 2.776 30 40 AFEB C=C(C)C(=O)c1cccc(C)c1 83962846 LFBMJXGILRKDHE-UHFFFAOYSA-N 160.216 2.754 30 40 AFEB C=CCc1ccc(C(OC)OC)cc1 43505101 SPCBFCIRRVHCOQ-UHFFFAOYSA-N 192.258 2.707 30 40 AFEB C=C[C@@]1(O)C[C@H](C(C)C)CC[C@H]1C 3846044 IOMIBDMBFPJMKN-IJLUTSLNSA-N 182.307 2.996 30 40 AFEB N#Cc1ccc(Oc2cccnc2)cc1 36805099 AIFAURQOXGQJRN-UHFFFAOYSA-N 196.209 2.746 30 40 AFEB in-vitro C=C(Cl)Cc1cccc(F)c1C#N 43208817 CDVJWDBGYNBGHA-UHFFFAOYSA-N 195.624 2.992 30 40 AFEB CC(C)[C@H]1CC[C@H](C)C/C1=N/O 100267594 XJKYDNDJFRDNHX-KECLLJLKSA-N 169.268 2.909 30 40 AFEB CCc1cc(N=[N+]=[N-])ccc1O 225769718 XWECGUBCHZEKKS-UHFFFAOYSA-N 163.180 2.896 30 40 AFEB c1ccc([C@]23CCCC[C@H]2O3)cc1 1585355 DUDYJVLITCQGCP-VXGBXAGGSA-N 174.243 2.855 30 40 AFEB CC(C)(C)c1ccc([C@H](N)C#N)cc1 20175323 SMXMZBBGTKLYTE-LLVKDONJSA-N 188.274 2.507 30 40 AFEB Cc1ccccc1CSCC#N 47820229 HNTVLNYFNCSUJQ-UHFFFAOYSA-N 177.272 2.752 30 40 AFEB CCCCCCCCOCCNC 100923885 LLUDOCUSCUKDAZ-UHFFFAOYSA-N 187.327 2.583 30 40 AFEB C=CCC(O)(CCC)CCC 2509965 RLUDGGHEFUDPLJ-UHFFFAOYSA-N 156.269 2.894 30 40 AFEB C=C1C(=O)[C@@H](C(C)C)CC[C@@H]1C 4266493 IRMRWAWQVBGNMC-WCBMZHEXSA-N 166.264 2.814 30 40 AFEB C#C[C@H](O)c1ccc2ccccc2c1 34545869 BYAIKLOFKVUBLZ-ZDUSSCGKSA-N 182.222 2.506 30 40 AFEB Cc1cc(F)cc(CCS)c1 95729314 PEEUQTHYYLSMMS-UHFFFAOYSA-N 170.252 2.606 30 40 AFEB CCC/C=N/C(CCC)=N/C 104053851 FSIWULWDBWWHOK-RUFFMTGISA-N 154.257 2.686 30 40 AFEB CC(F)(F)COc1ccccc1C#N 213996951 MBLNNNOTDLYBFO-UHFFFAOYSA-N 197.184 2.592 30 40 AFEB C=C(C)CCCCCCC(=O)O 2579550 VWFMEXVXKGDPSA-UHFFFAOYSA-N 170.252 2.988 30 40 AFEB Cc1cc(C)c(/N=C/N(C)C)c(C)c1 17917423 KKEQDORUHMADQW-MDWZMJQESA-N 190.290 2.833 30 40 AFEB CCSc1cccc(C#N)c1 75545851 ABRLDTZKGXSRMJ-UHFFFAOYSA-N 163.245 2.670 30 40 AFEB in-vitro C=CC/C(F)=C(\F)Cl 2243145 DNVLBCKCKFFSTP-SNAWJCMRSA-N 138.544 2.909 30 40 AFEB C=CC[C@@H]1Cc2ccccc2[C@H](C)N1 19905396 BQGFHMSIUNANNJ-CMPLNLGQSA-N 187.286 2.838 30 40 AFEB COc1cccc2sc(C#N)cc12 95080323 NPZRJYCTEAXADH-UHFFFAOYSA-N 189.239 2.782 30 40 AFEB in-vitro C=C1C[C@H](C)[C@H]2CO[C@H](C)[C@@H]1C2 205689913 CHLVZIDTMFMLMP-AYHFEMFVSA-N 166.264 2.624 30 40 AFEB N#CCC1CCCCCC1 4691783 KJMMTXAYZTXUQO-UHFFFAOYSA-N 137.226 2.870 30 40 AFEB COc1ccc([C@@H](C)S)c(OC)c1 20476595 ZNBACIJWYYTMIM-SSDOTTSWSA-N 198.287 2.695 30 40 AFEB CC1(C)/C(=N/O)[C@H]2CC[C@]1(C)C2 72207267 DSCSHWGXLOCSTC-PFBCTZJRSA-N 167.252 2.663 30 40 AFEB CC/C=C(/C)[C@@](C#N)(C(=O)O)C(C)C 1710298 WLHIEIPSYVPTJR-WDDYJBPVSA-N 195.262 2.593 30 40 AFEB N#CC[C@H]1C[C@H]1c1ccccc1 95093975 PIGHKMGUJVDMEM-QWRGUYRKSA-N 157.216 2.704 30 40 AFEB CCCCC1(C=O)CCC1 96509260 VDWWPHFJFANPJJ-UHFFFAOYSA-N 140.226 2.546 30 40 AFEB CC1=CC[C@H](C[C@@H]2CO2)C1(C)C 1560959 HLKYPQHLEHAELC-NXEZZACHSA-N 166.264 2.768 30 40 AFEB CC[C@H](C)Nc1ccc(C#N)cc1 19951567 CRFGUGGRDSWGII-VIFPVBQESA-N 174.247 2.769 30 40 AFEB CC1(C)C/C(=N\O)C(C)(C)C1 85398778 MFKUQZHOPRHVHO-JXMROGBWSA-N 155.241 2.663 30 40 AFEB Cc1ccc(/N=N\C(C#N)C#N)c(C)c1 90563546 NMPKODKUXQPSNX-PFONDFGASA-N 198.229 2.803 30 40 AFEB C[C@](F)(C#N)C1CCCCC1 95611806 YWUADQQHXGJQMF-VIFPVBQESA-N 155.216 2.818 30 40 AFEB CC(F)(F)c1cccc(C#N)c1 98213534 FVVHWXDEFWFFSD-UHFFFAOYSA-N 167.158 2.670 30 40 AFEB CC1(C)[C@H]2C=CC(=O)[C@@]1(C)CC2 100363577 ZSZFKHLQKIUVGD-GZMMTYOYSA-N 164.248 2.568 30 40 AFEB C=CCc1ccc(F)cc1OC 43505125 FRUPJLPELMCLGQ-UHFFFAOYSA-N 166.195 2.563 30 40 AFEB CS/C(S)=N/c1ccc(N)cc1 68604381 PQXXDVFTBAXGGS-UHFFFAOYSA-N 198.316 2.549 30 40 AFEB C=C(C)Cc1ccccc1OC(C)=O 85650706 GYMBMHSCDXADEN-UHFFFAOYSA-N 190.242 2.731 30 40 AFEB C=C(C)[C@H]1CC[C@@H](C)C[C@H]1OC(C)=O 3861405 HLHIVJRLODSUCI-YUSALJHKSA-N 196.290 2.930 30 40 AFEB C=CC(=C)C[C@H](O)CC(C)C 4521604 RHAXCOKCIAVHPB-SNVBAGLBSA-N 154.253 2.526 30 40 AFEB CSc1cccc(Cl)c1C#N 52909229 PMOQQMPIMGZLDI-UHFFFAOYSA-N 183.663 2.934 30 40 AFEB in-vitro C=C[C@](F)(Cl)C(F)(F)Cl 2530835 WBBGKGBZAUXPNM-GSVOUGTGSA-N 178.968 2.909 30 40 AFEB in-vitro CCc1nc2ccccc2cc1C#N 13284364 ISSPSTYHPIEYLF-UHFFFAOYSA-N 182.226 2.669 30 40 AFEB COc1ccc([C@H](C)S)c(OC)c1 20476596 ZNBACIJWYYTMIM-ZETCQYMHSA-N 198.287 2.695 30 40 AFEB CO[C@H](C#N)c1ccccc1Cl 78903798 XCZZVTNTIRSPFT-SECBINFHSA-N 181.622 2.551 30 40 AFEB in-vitro C=C(F)Cc1ccc(OC(C)=O)cc1 38234998 KRKDQHWZHDZUAX-UHFFFAOYSA-N 194.205 2.638 30 40 AFEB CC(C)=CCC(C)(C)C=O 1845399 TVJYZLLDEHOCJE-UHFFFAOYSA-N 140.226 2.568 30 40 AFEB C=CC[C@H](O)c1ccccc1CC 83141925 GYBRDUKJUNSQIR-LBPRGKRZSA-N 176.259 2.859 30 40 AFEB CCc1oc2ccccc2c1C#N 4218502 JUFZEKMBCHUDJC-UHFFFAOYSA-N 171.199 2.867 30 40 AFEB in-vitro CCC/N=C(C)\C(C)=N/CCC 17162070 NUNHRUFFBWSJKW-HWAYABPNSA-N 168.284 2.728 30 40 AFEB O=C[C@H]1CC[C@H](C(F)(F)F)CC1 261509120 ZYIWAPYAQGWZJE-LJGSYFOKSA-N 180.169 2.554 30 40 AFEB C=CCN1CC[C@H](c2ccccc2)C1 1294274 QJJJYMFYBIMRBM-ZDUSSCGKSA-N 187.286 2.662 30 40 AFEB CCCC/N=C/c1ccccc1O 16929739 GLBOKVQFOAWGML-FMIVXFBMSA-N 177.247 2.611 30 40 AFEB CC[C@H]1CCCC[C@H]1C#N 82657725 HEIKYFRQSGQYMF-IUCAKERBSA-N 137.226 2.726 30 40 AFEB N#Cc1ccc(-c2cccs2)nc1 12370504 VJTKKGHGFNZOLO-UHFFFAOYSA-N 186.239 2.682 30 40 AFEB C=CCSCCCC 1587859 HXMYUSWENPCWFT-UHFFFAOYSA-N 130.256 2.706 30 40 AFEB C[C@H](C#N)CSc1ccccc1N 60276669 LEJKBHPVLSGOKK-MRVPVSSYSA-N 192.287 2.521 30 40 AFEB in-vitro C[C@H](C#N)c1cc2ccccc2[nH]1 2387148 UGPRHWJHDKGZJI-MRVPVSSYSA-N 170.215 2.795 30 40 AFEB in-vitro CC[C@H]1S[C@@H](C)C/C(=N\O)[C@@H]1C 12416541 YHVCTXUGBPVHTM-WHHGTWLUSA-N 187.308 2.757 30 40 AFEB C=CCSc1cccc(OC)c1 34618435 FTTVCEWSEPSAOJ-UHFFFAOYSA-N 180.272 2.973 30 40 AFEB C/C(=N/C(C)C)c1ccccc1 100086633 AOXHWCPOATWTDN-BENRWUELSA-N 161.248 2.904 30 40 AFEB CC(C)CCCCCC=O 5757942 JRPPVSMCCSLJPL-UHFFFAOYSA-N 142.242 2.792 30 40 AFEB in-vitro CC(C)(C)[C@@H]1CC[C@H]2O[C@@H]2C1 100546881 BWERZOKUEPUTTM-IWSPIJDZSA-N 154.253 2.600 30 40 AFEB in-vitro C=C1C[C@@H](C)[C@H]2CO[C@H](C)[C@@H]1C2 205689895 CHLVZIDTMFMLMP-QCNRFFRDSA-N 166.264 2.624 30 40 AFEB CC(C)CNc1ccc(C#N)cc1 19950850 DXPLOSDESAFWSC-UHFFFAOYSA-N 174.247 2.626 30 40 AFEB in-vitro N#Cc1cc2cc(Cl)ccc2[nH]1 83272600 JSXIGJLWKPLXKE-UHFFFAOYSA-N 176.606 2.693 30 40 AFEB O=CCCc1ccc(F)cc1Cl 60710432 JXLJCXPSRHOYAZ-UHFFFAOYSA-N 186.613 2.611 30 40 AFEB CCCCCC#CC(=O)OCCCC 1732405 SRPDNOFWFACSGT-UHFFFAOYSA-N 196.290 2.913 30 40 AFEB CCCCCCCC[C@@H]1C[C@@H]1C(N)=O 2099839 IEHQZROEAPZISA-MNOVXSKESA-N 197.322 2.858 30 40 AFEB biogenic N#Cc1ccc(C(F)(F)F)c(F)c1 2560174 CFPNGJCBTZAVDN-UHFFFAOYSA-N 189.111 2.716 30 40 AFEB in-vitro Cc1ccc(C2(C#N)CCC2)cc1 37382588 DXJLBWWXUBESNJ-UHFFFAOYSA-N 171.243 2.940 30 40 AFEB Cc1ccc(-c2ccc(C#N)cc2)cn1 45028355 TYQLXNKODYDCFO-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB FC(F)(F)C(F)(F)CCCS 38293050 OZRFWLLFSGXBOH-UHFFFAOYSA-N 194.168 2.894 30 40 AFEB in-vitro Oc1ccccc1/C=N/C1CCCC1 51315031 DGWQRKLVVLASKY-UKTHLTGXSA-N 189.258 2.754 30 40 AFEB Fc1cc(CCS)ccc1Cl 95729280 SDAKXQWQRNIQSX-UHFFFAOYSA-N 190.670 2.951 30 40 AFEB N#CCCOc1cccc(Cl)c1F 95734081 KXEJJHMKDPQDEA-UHFFFAOYSA-N 199.612 2.772 30 40 AFEB Cl/C(=N/C1CC1)c1ccccc1 102889991 MFCGNGCWMJFDKJ-ZRDIBKRKSA-N 179.650 2.834 30 40 AFEB C=CCn1c(CO)ccc1CCCC 226026915 LCFFDLBSUCVLQN-UHFFFAOYSA-N 193.290 2.509 30 40 AFEB CC/C(=N/[N+](C)(C)C)c1ccccc1 5963471 DXEAOCQFJGXCRN-SEYXRHQNSA-N 191.298 2.507 30 40 AFEB Cc1ccc(F)c(C#N)c1Cl 12359302 UHLLSLUQSGFENQ-UHFFFAOYSA-N 169.586 2.659 30 40 AFEB O=C1C=C(Cl)C[C@@H](c2ccco2)C1 22126737 YGOBUDNRUGHOKB-SSDOTTSWSA-N 196.633 2.849 30 40 AFEB C=CCc1ccc(C)c(C)c1O 1690098 BMHMDKVVRCUCAS-UHFFFAOYSA-N 162.232 2.738 30 40 AFEB C/C(=N\c1ccccc1)NC(C)C 17122785 DFSSEWRTOAXOFX-UHFFFAOYSA-N 176.263 2.735 30 40 AFEB c1ccc(C[C@@]23CCCC[C@@H]2O3)cc1 1646265 UYTMWSPGDHTXIO-STQMWFEESA-N 188.270 2.941 30 40 AFEB C=C(C)C[C@@H](O)CCCCC 1720478 BEJVHQKILDZJPX-JTQLQIEISA-N 156.269 2.894 30 40 AFEB N#CCOc1ccc2ccccc2c1 1776888 YVRXIVWRURPCRV-UHFFFAOYSA-N 183.210 2.742 30 40 AFEB in-vitro Cc1cc(N=[N+]=[N-])nc(Cl)c1C#N 15080732 HBUSEGKREXQWFY-UHFFFAOYSA-N 193.597 2.857 30 40 AFEB C=CC[C@@H](O)c1ccc(F)c(C)c1 15441105 UPBFFLVCAILDGS-LLVKDONJSA-N 180.222 2.744 30 40 AFEB C=C1C(=O)[C@@H]2CC[C@@H]1c1ccccc12 101037175 PDSSEWNZKWZIIL-JOYOIKCWSA-N 184.238 2.787 30 40 AFEB CCCC(=O)c1cccc(F)c1C#N 306394136 GHLQHQULAFTXSJ-UHFFFAOYSA-N 191.205 2.680 30 40 AFEB CC(C)[C@H]1CC[C@@H](C)C/C1=N/O 100083006 XJKYDNDJFRDNHX-YLARODJSSA-N 169.268 2.909 30 40 AFEB CN(C)/N=C1/C[C@@H]2CC[C@]1(C)C2(C)C 103575868 WWWRFMZVFNRLOC-ZDIZLJBNSA-N 194.322 2.750 30 40 AFEB CC[C@](C)(C#N)N=N[C@@](C)(C#N)CC 257350904 AVTLBBWTUPQRAY-NXEZZACHSA-N 192.266 2.823 30 40 AFEB C=C(Cl)CCCCCC(=O)O 2579541 DUSFOSYCKNWILH-UHFFFAOYSA-N 176.643 2.774 30 40 AFEB C=CC[C@H](O)c1cc(F)cc(F)c1 43387699 QDVNDXUSWSDTKY-JTQLQIEISA-N 184.185 2.574 30 40 AFEB O=C1C=C[C@]23CC[C@H](CCC2=C1)C3 71785594 MGSDMUFFIRTTFB-CABZTGNLSA-N 174.243 2.632 30 40 AFEB CCCCC#Cc1ccccc1N 34479376 CSNXIDADBPPXAP-UHFFFAOYSA-N 173.259 2.811 30 40 AFEB N#Cc1ncc(Cl)c2ccccc12 38491920 SAKHFRXAQUXSGH-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB N#CC1(c2ncccc2Cl)CCC1 261243220 CCYKUAPIJWGHQC-UHFFFAOYSA-N 192.649 2.680 30 40 AFEB C=C1C[C@H]([C@@H]2CCC(C)(C)C2)OC1=O 1567436 QGVDGQSAWJLGFB-NXEZZACHSA-N 194.274 2.684 30 40 AFEB CC(C)Oc1ccc(CC#N)cc1 19505631 DBTSXHMNKXXNDV-UHFFFAOYSA-N 175.231 2.540 30 40 AFEB in-vitro Cc1cc(N)ccc1-c1ccc(C#N)o1 45921018 DXAPIJQUISDPKY-UHFFFAOYSA-N 198.225 2.709 30 40 AFEB N#Cc1c(N)cccc1-c1ccccc1 47203525 LMAIDQDTPOQJBC-UHFFFAOYSA-N 194.237 2.807 30 40 AFEB N#CC1(c2cc(F)cc(F)c2F)CC1 199538436 IPZDPCNIKJSLLT-UHFFFAOYSA-N 197.159 2.659 30 40 AFEB CC[C@H](C)n1c(C#N)cc(N)c1Cl 225889952 SRGFGEWVDDDMNW-LURJTMIESA-N 197.669 2.566 30 40 AFEB CCCCCCCCCNC 2169385 OZIXTIPURXIEMB-UHFFFAOYSA-N 157.301 2.956 30 40 AFEB in-vitro C=C(C)[C@@H]1CC=C(C)/C(=N\O)C1 13407859 JOAADLZWSUDMHZ-ZAGORRGESA-N 165.236 2.749 30 40 AFEB COc1cccc([C@@H](C)S)c1 26515731 STDOSWORAKPUTD-SSDOTTSWSA-N 168.261 2.686 30 40 AFEB in-vitro CCCCC/C=C\CC=O 33952696 YXEAENVLZOODMT-SREVYHEPSA-N 140.226 2.712 30 40 AFEB in-vitro Cc1ccc2cc(CCC#N)cnc2c1 256052569 NVXUAKVPOHYEDH-UHFFFAOYSA-N 196.253 2.999 30 40 AFEB O=C1CCCC/C1=C\c1ccco1 1735462 XLILSZDCLCSYMR-CMDGGOBGSA-N 176.215 2.806 30 40 AFEB C=CC[C@@H](C#Cc1ccccc1)N(C)C 2258856 JNNCNNLHVBNIMH-AWEZNQCLSA-N 199.297 2.544 30 40 AFEB C=CCc1cc(OCC)ccc1O 2641182 MSNKNSRKIJBFMX-UHFFFAOYSA-N 178.231 2.519 30 40 AFEB in-vitro N#CC[C@@H](C#N)c1ccc(Cl)cc1 41205128 HDKXIEAROJEEDG-VIFPVBQESA-N 190.633 2.861 30 40 AFEB N#CCCCOc1ccc(F)cc1 6649888 VKAVNVYGDUPOOW-UHFFFAOYSA-N 179.194 2.508 30 40 AFEB in-vitro Cc1ccc(C#Cc2ccccn2)cc1 6788083 VYZANAILUXHNIL-UHFFFAOYSA-N 193.249 2.790 30 40 AFEB N#Cc1cccc(-c2cscn2)c1 62938311 AJQVIAOTJPFHQO-UHFFFAOYSA-N 186.239 2.682 30 40 AFEB in-vitro C[C@@H](CS)c1ccccc1 80540583 TZSHURJWYGHGEK-QMMMGPOBSA-N 152.262 2.720 30 40 AFEB in-vitro Cc1ccc(C)c(-n2cccc2C#N)c1 223723837 CRSPCJWTJQLAOB-UHFFFAOYSA-N 196.253 2.966 30 40 AFEB C[C@H]1C(C)(C)[C@H]2CC[C@@]1(C=O)C2 225617640 HGRCOULILYZONE-QXEWZRGKSA-N 166.264 2.648 30 40 AFEB c1ccc(C2(c3ccccc3)CO2)cc1 2389980 PRLJMHVNHLTQJJ-UHFFFAOYSA-N 196.249 2.960 30 40 AFEB in-vitro SCCCc1ccccc1 5138975 IUSDGVJFDZRIBR-UHFFFAOYSA-N 152.262 2.549 30 40 AFEB C[C@H](S)c1cc(F)ccc1F 26515882 YHRXBYMTIVLPQE-YFKPBYRVSA-N 174.215 2.956 30 40 AFEB CC1=CC[C@@H]2C[C@@H](C1=O)C2(C)C 101037689 KRNKACQVQHVZAH-BDAKNGLRSA-N 164.248 2.568 30 40 AFEB C=C(Br)CCCCC#N 2567417 JFGPFGXVCVBBMK-UHFFFAOYSA-N 188.068 2.979 30 40 AFEB C=C(C)/C=C\[S@](=O)c1ccccc1 5496782 KPAFHARRCDLGAI-LJTDUEICSA-N 192.283 2.884 30 40 AFEB CCCCOc1ccc(/C=N/O)cc1 11757554 FGQNHITXRKKVHZ-FMIVXFBMSA-N 193.246 2.674 30 40 AFEB CCCCCCC[C@H]1CCOC1=O 42805886 ABQLAMJAQZFPJI-JTQLQIEISA-N 184.279 2.910 30 40 AFEB C=C(C)C(=O)c1cc(F)cc(OC)c1 306286040 KCNIMHACXKBIHM-UHFFFAOYSA-N 194.205 2.593 30 40 AFEB Cc1ccc(C)c(/N=N/C(C#N)C#N)c1 18023459 KUVLTQSSNHTLGP-CCEZHUSRSA-N 198.229 2.803 30 40 AFEB C[C@@H]1CCC[C@@H](C)C1S 34957603 BCLNFOCWINVHFQ-RNFRBKRXSA-N 144.283 2.741 30 40 AFEB c1ccc2cc3c(cc2c1)C[C@@H]1O[C@@H]1C3 2570102 VYFQNEPGUNYZJV-OKILXGFUSA-N 196.249 2.706 30 40 AFEB C=CC[C@H](O)C1CCCCC1 21997080 MQLWBRPBWCWNPI-JTQLQIEISA-N 154.253 2.504 30 40 AFEB CCCC[C@H](C#N)CC 2045403 WYYVVEWZSRVHNF-MRVPVSSYSA-N 125.215 2.726 30 40 AFEB C=C(C)[C@H]1CC=C(C)/C(=N\O)C1 13407863 JOAADLZWSUDMHZ-BLUPIXKYSA-N 165.236 2.749 30 40 AFEB C=C(C)CN[C@@H]1CCCC[C@@H]1C 41582423 HDWITHZTHXETEU-WDEREUQCSA-N 167.296 2.731 30 40 AFEB CCCCCCCC[S@@](C)=O 68569446 PVVATGNFHKTPTA-NSHDSACASA-N 176.325 2.725 30 40 AFEB C/C=C\CC1=C(C)CCC1=O 33845547 IVLCENBZDYVJPA-ARJAWSKDSA-N 150.221 2.632 30 40 AFEB biogenic,in-vitro CC(C)C1CCC2(CC1)CO2 55026817 UCARVWSQGFDWGS-UHFFFAOYSA-N 154.253 2.602 30 40 AFEB in-vitro Cc1ccc(-c2ccnc(C#N)c2)cc1 95836330 LNBCMXBGGOKUPK-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB C=CC[C@@H](C)C(C)C 2018547 UFWIBUBEFUNVNI-MRVPVSSYSA-N 112.216 2.855 30 40 AFEB in-vitro CO[C@@H](C#N)c1cccc(Cl)c1 71790320 CLENLXLQGXISLV-VIFPVBQESA-N 181.622 2.551 30 40 AFEB in-vitro C=C(C)[C@H]1CC[C@@H](C)CC1=O 100069556 RMIANEGNSBUGDJ-RKDXNWHRSA-N 152.237 2.568 30 40 AFEB endogenous,in-man C/C=C/C(=O)c1ccc(F)c(OC)c1 306815037 BTQHCHPNPZCRTK-ONEGZZNKSA-N 194.205 2.593 30 40 AFEB COC1=CC(=O)[C@@]2(C)CC[C@@H]1C2(C)C 4266941 LCWZVIODSIIJGJ-QPUJVOFHSA-N 194.274 2.542 30 40 AFEB C=CC[C@]1(C#N)C[C@H]2C=C[C@H]1C2 100204986 NIIOXSCKCHMHFA-GARJFASQSA-N 159.232 2.668 30 40 AFEB Cc1ccc(F)c(CC#N)c1Cl 2574976 ZABHQPCMIZIOPU-UHFFFAOYSA-N 183.613 2.854 30 40 AFEB in-vitro Cc1cc(C#N)cc(-c2ccccc2)n1 71256544 HEFWPTUJGFSEBP-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB N#CCCN1CCCC2(CCCC2)C1 1894467 BJTPKCKLQOEFNU-UHFFFAOYSA-N 192.306 2.556 30 40 AFEB CCCCCCCCNCCC#N 2528069 AFXXFNVAHYRPIZ-UHFFFAOYSA-N 182.311 2.850 30 40 AFEB in-vitro N#Cc1cccc2c(C=O)cccc12 71256864 POSKUVODWVNVBQ-UHFFFAOYSA-N 181.194 2.524 30 40 AFEB C#C[C@](C)(CCC=C(C)C)OC(C)=O 2129045 JNVHVDDAOGRVDT-GFCCVEGCSA-N 194.274 2.688 30 40 AFEB biogenic O/N=C1\CCCC[C@H]1c1ccccn1 100324614 GVMAYKQRHPICEB-QYARFRDLSA-N 190.246 2.569 30 40 AFEB CCCCn1c(C)cc(C#N)c1C 217935276 CITASRAJLKZCDY-UHFFFAOYSA-N 176.263 2.777 30 40 AFEB CCCCCCCCCOC(N)=O 1661534 ITCNMBZZNCMZMS-UHFFFAOYSA-N 187.283 2.832 30 40 AFEB CCC#CC1CCCCC1 2390303 KSPLOOKXNGXEKI-UHFFFAOYSA-N 136.238 2.980 30 40 AFEB Nc1cccc(C#Cc2cccs2)c1 12505567 YJBXKIJONBLJNE-UHFFFAOYSA-N 199.278 2.730 30 40 AFEB in-vitro N#Cc1cc2ccccc2cc1F 71256584 QTFFIQLGKSGCNH-UHFFFAOYSA-N 171.174 2.851 30 40 AFEB C=C(Cl)Cc1ccc(C#N)c(F)c1 85650666 WSZKLMBQFOKMEB-UHFFFAOYSA-N 195.624 2.992 30 40 AFEB C[C@]12CC[C@@H](C/C1=N/O)[C@@]2(C)CC#N 100746586 FGPNWCOUEXKKAK-DTDSMFJJSA-N 192.262 2.557 30 40 AFEB c1ccc2oc([C@@H]3CO3)cc2c1 19265748 MUQQXMHGCGKNTL-JTQLQIEISA-N 160.172 2.504 30 40 AFEB C=CC[C@H]1Cc2ccccc2[C@H](C)N1 19905392 BQGFHMSIUNANNJ-JQWIXIFHSA-N 187.286 2.838 30 40 AFEB CC1(C#C[Si](C)(C)C)CC1 202693409 WOEZMTUQENTSJL-UHFFFAOYSA-N 152.313 2.667 30 40 AFEB CN(C)c1ccc(N=[N+]=[N-])cc1 17024847 BKQJWJKRVJLLFK-UHFFFAOYSA-N 162.196 2.694 30 40 AFEB in-vitro c1ccc2c(O[C@@H]3CO3)cccc2c1 38879836 AYDZZJIKFKEFEI-GFCCVEGCSA-N 186.210 2.575 30 40 AFEB ON=Cc1cccc(Cl)c1Cl 254624959 UDEADLUKAYYZNF-UHFFFAOYSA-N 190.029 2.802 30 40 AFEB C#C[C@H]1CC[C@@H](OC(F)(F)F)CC1 952959875 OOVVNYMMHABSDX-OCAPTIKFSA-N 192.180 2.715 30 40 AFEB N#CCc1ccc(C2CC2)cc1 16947868 UOSNZXMTSMNXGF-UHFFFAOYSA-N 157.216 2.630 30 40 AFEB COc1ccc(C(C)(C)C)cc1C#N 36200045 XWWHEVCXDNAOKH-UHFFFAOYSA-N 189.258 2.864 30 40 AFEB C=CCn1cc(C#N)c2ccccc21 62702015 VBPKBZRNDIHUCK-UHFFFAOYSA-N 182.226 2.699 30 40 AFEB C=CCc1cccc(F)c1C 71795186 BNXMCXWZGGVTGC-UHFFFAOYSA-N 150.196 2.863 30 40 AFEB N#CC1(c2ccc(F)c(F)c2)CCC1 84453622 ZIPHKSFYBPFLMM-UHFFFAOYSA-N 193.196 2.910 30 40 AFEB ON=C1CCCCCCC1 4283968 KTPUHSVFNHULJH-UHFFFAOYSA-N 141.214 2.561 30 40 AFEB C=CCc1ccc(F)c(OCC)c1 95731770 HZLGMYORQFJBEV-UHFFFAOYSA-N 180.222 2.953 30 40 AFEB CC(C)(C)/N=C\c1ccccc1 100651896 KFLSWDVYGSSZRX-XFXZXTDPSA-N 161.248 2.904 30 40 AFEB CCCCC[C@H](CCC#N)C(=O)O 3033124 ITHZUEVFEQNQNZ-SECBINFHSA-N 183.251 2.571 30 40 AFEB biogenic,in-vitro N#C[C@@H](c1ccccc1)C1CC1 19728941 QSPUOGZKFWRGRU-NSHDSACASA-N 157.216 2.704 30 40 AFEB in-vitro C[C@H]1C[C@H](C#N)CC(C)(C)C1 37245513 CVBCTLYWLHEJQQ-IUCAKERBSA-N 151.253 2.972 30 40 AFEB in-vitro C=C(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O 1320177 HLHIVJRLODSUCI-ADEWGFFLSA-N 196.290 2.930 30 40 AFEB endogenous,in-man CCCC#CCCCC 2579224 RAYTXPDVKZFUEI-UHFFFAOYSA-N 124.227 2.980 30 40 AFEB in-vitro Cc1ccc(/C=N/NC(C)(C)C)s1 12572123 POQILTRIYYMHQO-YRNVUSSQSA-N 196.319 2.779 30 40 AFEB C/C(=C/c1ccccc1)C(=O)/C=C/O 100412713 YHEWKHIJSFDSDR-GOJKSUSPSA-N 188.226 2.731 30 40 AFEB O=CCCc1cccc(Cl)c1F 104399785 FQUMQAQKUPVLLL-UHFFFAOYSA-N 186.613 2.611 30 40 AFEB N#CCCc1ccc2ncccc2c1 104459490 URIQWYPFLPAUCY-UHFFFAOYSA-N 182.226 2.691 30 40 AFEB CC(C)(C)C1=CC(=O)CCC1 4802897 MGDNXRBGKVBLEI-UHFFFAOYSA-N 152.237 2.712 30 40 AFEB ON=C1CCCCCCCC1 5031817 DBAFMGRTCBZICI-UHFFFAOYSA-N 155.241 2.951 30 40 AFEB CCC(=O)/C=C\c1ccccc1OC 17024830 DRRQAXLAEYAHHB-HJWRWDBZSA-N 190.242 2.688 30 40 AFEB CCCC(=O)[C@H](C#N)c1ccccc1 36930335 WOWZLACRYYWSFE-LLVKDONJSA-N 187.242 2.663 30 40 AFEB C/C(=N/O)[C@@H]1C[C@H]1c1ccccc1 575423442 NIHVGWBWZROMQR-QGXQPGLJSA-N 175.231 2.640 30 40 AFEB CN(C)/N=C/c1cccc2ccccc12 1716192 DFEZHELNRPACHC-GXDHUFHOSA-N 198.269 2.735 30 40 AFEB N#CC1(Br)CCCCC1 36372672 DHHHEJNVYJXXCA-UHFFFAOYSA-N 188.068 2.608 30 40 AFEB in-vitro C=C(C)Cc1cccc(N(C)C)c1 43208740 QZBDDAKZKHRTRP-UHFFFAOYSA-N 175.275 2.871 30 40 AFEB N#CCc1ccc(F)c(F)c1Cl 214504331 OTGHUCBOLAXTSU-UHFFFAOYSA-N 187.576 2.684 30 40 AFEB C=C[C@@H]1CC[C@H](C=C)O[C@H]1C 4582688 MZKLBPGOWLRPRG-AEJSXWLSSA-N 152.237 2.542 30 40 AFEB C#CC[C@](C)(O)c1ccc(Cl)cc1 34455293 QZVDGMCFHKNWNV-NSHDSACASA-N 194.661 2.571 30 40 AFEB C[C@@H](C#N)Sc1ccc(F)cc1 40159908 OXKVGNCUDLUJPA-ZETCQYMHSA-N 181.235 2.830 30 40 AFEB N#Cc1ccnc(Oc2ccccc2)c1 19503823 CRIVCEBEXJZQRH-UHFFFAOYSA-N 196.209 2.746 30 40 AFEB CC1=C/C(=N/O)CC(C)(C)C1 104323685 ZJOPWRYFFJYLHJ-NTMALXAHSA-N 153.225 2.583 30 40 AFEB COc1ccccc1CC1(C#N)CC1 259053300 GMAHYWHJDDMVPI-UHFFFAOYSA-N 187.242 2.541 30 40 AFEB S[C@@H]1CCc2ccccc21 26515438 UHWWKRHQAPAMPC-SECBINFHSA-N 150.246 2.604 30 40 AFEB in-vitro C#Cc1cc(C)nc2c(F)cccc12 685937594 LHNJDMSHSCQBBY-UHFFFAOYSA-N 185.201 2.664 30 40 AFEB C=CCNc1nc2ccccc2s1 4218397 MRUBCUAZOZBUGC-UHFFFAOYSA-N 190.271 2.894 30 40 AFEB C=C(Cl)C(F)(F)Cl 98210412 IAPGBTZUBKUKOR-UHFFFAOYSA-N 146.951 2.571 30 40 AFEB in-vitro C=C[C@@]1(C)CCCC(C)(C)O1 2517155 NETOHYFTCONTDT-JTQLQIEISA-N 154.253 2.910 30 40 AFEB endogenous,in-man C=C(C)[C@H]1CC=C(C)[C@](C)(O)C1 3032951 HEQAZIVVKGWMEA-WDEREUQCSA-N 166.264 2.670 30 40 AFEB C=C(C)[C@@H]1CC[C@@H](C)[C@](C)(O)C1 3846253 WRYYGLCFICXHTD-GMTAPVOTSA-N 168.280 2.750 30 40 AFEB C=C(C)Cc1cc(C)ccn1 32188991 GTYQURUQOVQOBJ-UHFFFAOYSA-N 147.221 2.509 30 40 AFEB N#Cc1ccc(COC2CCC2)cc1 50520444 CSJMNOKBBWADRT-UHFFFAOYSA-N 187.242 2.627 30 40 AFEB C=C(C)C(=O)c1ccc(F)c(C)c1 71497409 BMKQWIYIKYBZAS-UHFFFAOYSA-N 178.206 2.893 30 40 AFEB CC(C)[C@H](C#N)c1ccc(N)cc1 4137122 YGBYYJNRQSYRBG-NSHDSACASA-N 174.247 2.532 30 40 AFEB CCC(=C/c1ccco1)/C=N/O 12495237 YHPLBUOSAUHZGB-GOOBONSCSA-N 165.192 2.533 30 40 AFEB CCCn1c(CC#N)nc2ccccc21 76561720 XCJBSNMRXZFXII-UHFFFAOYSA-N 199.257 2.512 30 40 AFEB N#Cc1cncc2c1CCCCCC2 242592436 OUPJHWXDEDNGHF-UHFFFAOYSA-N 186.258 2.612 30 40 AFEB C=C(C)C[N+](C)(C)[C@H]1C=CCCC1 2285958 ISPVFAWESZEJNE-LBPRGKRZSA-N 180.315 2.748 30 40 AFEB C[C@@H](CC#N)Sc1ccccc1N 60276690 KMBBRAKSDJLGEY-QMMMGPOBSA-N 192.287 2.663 30 40 AFEB in-vitro C/C=C(F)/C=N/C(C)(C)C 95611784 VJHKJXKBXOULPL-ZPRNNRRZSA-N 143.205 2.729 30 40 AFEB C=C(C)c1cccs1 5158441 FTMGWGRYZSQTMF-UHFFFAOYSA-N 124.208 2.781 30 40 AFEB C/C(=N/N(C)C)c1ccc(Cl)cc1 12417467 BLJBSKGNLZKWHG-WQLSENKSSA-N 196.681 2.626 30 40 AFEB CCCCNc1cccc(C#N)c1 19922355 OJXFVZFUSQGCRL-UHFFFAOYSA-N 174.247 2.770 30 40 AFEB C[C@@H](S)c1c(F)cccc1F 34957600 FWGZRDJPANFTGQ-RXMQYKEDSA-N 174.215 2.956 30 40 AFEB CC1(C)O[C@@H]1c1ccccc1 38171335 GIMKHGWDFQQNSB-SECBINFHSA-N 148.205 2.537 30 40 AFEB in-vitro C=CCCNc1ccccc1 38972947 FYTQTQULTLRMFN-UHFFFAOYSA-N 147.221 2.675 30 40 AFEB N#CC[C@@H](C#N)c1cccc(Cl)c1 41205126 XDJLHDHRTWUIQT-VIFPVBQESA-N 190.633 2.861 30 40 AFEB SCc1cc(-c2cccs2)on1 57937728 FJWRSQVTMIRQKR-UHFFFAOYSA-N 197.284 2.833 30 40 AFEB Cc1ccc(-c2cc(C#N)on2)cc1 508149 RFMUZPJKGGKYAE-UHFFFAOYSA-N 184.198 2.522 30 40 AFEB c1ccc([C@@]23CCCC[C@H]2O3)cc1 1585356 DUDYJVLITCQGCP-NEPJUHHUSA-N 174.243 2.855 30 40 AFEB C=C[C@H](NC(=O)OC(C)(C)C)C(C)C 39091241 FYAKQMYURJVFKJ-VIFPVBQESA-N 199.294 2.722 30 40 AFEB Cc1nc(Cl)c(Cl)cc1C#N 59686204 ZCGWTNSBGVYKSQ-UHFFFAOYSA-N 187.029 2.569 30 40 AFEB in-vitro N#Cc1ccc(C(F)F)nc1Cl 238694986 JUBLOUILPONADW-UHFFFAOYSA-N 188.564 2.544 30 40 AFEB Cc1ccc(-c2nc(CC#N)co2)cc1 15583178 XWAODXJZIFRTER-UHFFFAOYSA-N 198.225 2.716 30 40 AFEB in-vitro C=CCOc1ccc2[nH]ccc2c1 34256136 CJOAAJIGYICLNT-UHFFFAOYSA-N 173.215 2.733 30 40 AFEB in-vitro C#CCNc1cccc2ccccc12 49135922 FXKHLKIXEAWBFQ-UHFFFAOYSA-N 181.238 2.885 30 40 AFEB CSc1ccc(CCS)cc1 83265097 DTLBGJBDKYETCK-UHFFFAOYSA-N 184.329 2.881 30 40 AFEB C=CCCc1cccc(OC)c1 85650695 LWOKVRVQSZWTMQ-UHFFFAOYSA-N 162.232 2.814 30 40 AFEB C=C[C@]1(O)C[C@H](C(C)C)CC[C@@H]1C 103211640 IOMIBDMBFPJMKN-TUAOUCFPSA-N 182.307 2.996 30 40 AFEB Cc1cccc(C)c1OCCC#N 19430280 OTIYZXXJJUDYRI-UHFFFAOYSA-N 175.231 2.596 30 40 AFEB N#Cc1ccncc1-c1ccccc1 47207461 GKVUHHJGZJZSOF-UHFFFAOYSA-N 180.210 2.620 30 40 AFEB COc1ccc(F)c(CC#N)c1Cl 38529651 FQLMUDDUHVESQG-UHFFFAOYSA-N 199.612 2.554 30 40 AFEB C[C@@H]1CC(C)(C)C[C@@]2(CO2)C1 39246260 FPUDJNJHHKQAQZ-PSASIEDQSA-N 154.253 2.602 30 40 AFEB Cc1cccc([C@H](C)S)c1 41046972 AKTHUHMWYNDROE-QMMMGPOBSA-N 152.262 2.986 30 40 AFEB CCCCOc1ccc(F)cc1C#N 82522833 SFKNLDYLSKUFFL-UHFFFAOYSA-N 193.221 2.876 30 40 AFEB N#Cc1ccc2[nH]c3c(c2c1)CCCC3 1685318 ZJZCODRVOUTZLA-UHFFFAOYSA-N 196.253 2.918 30 40 AFEB in-vitro Cc1cc(OCC#N)ccc1Cl 11834394 NLVKZSVHLRVOHN-UHFFFAOYSA-N 181.622 2.551 30 40 AFEB N#CCCOc1ccc(F)cc1Cl 37853342 USSPRFJKBGQMBT-UHFFFAOYSA-N 199.612 2.772 30 40 AFEB CC(C)C1CCC(C#N)CC1 39103051 FDDPLWVKAZGUBJ-UHFFFAOYSA-N 151.253 2.972 30 40 AFEB in-vitro C#CC1(O)CCC(C(C)(C)C)CC1 1680412 BPCZRRZEJCLZEW-UHFFFAOYSA-N 180.291 2.587 30 40 AFEB N#Cc1ccc2nc(Cl)ccc2c1 34427657 FQQBAJVDVDHSSF-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB in-vitro C=CC[C@@H]1C=C(C=C)C[C@@H](CC=C)N1 4992628 KBXHPBIUZZCCJG-CHWSQXEVSA-N 189.302 2.982 30 40 AFEB CCCCC(C)(C)S 5298744 VLZUBQRSSRDWOK-UHFFFAOYSA-N 132.272 2.885 30 40 AFEB N#CCCCC(=O)c1cccc(F)c1 2378522 RUQCPSKGUVMJBF-UHFFFAOYSA-N 191.205 2.702 30 40 AFEB Cc1ccc(C)c2c1CCC/C2=N\O 41204733 BQSOISDFKVEZFS-ACCUITESSA-N 189.258 2.818 30 40 AFEB CCC[C@@H]1CC(=O)C=C(C)C1 5313579 URQMEZRQHLCJKR-VIFPVBQESA-N 152.237 2.712 30 40 AFEB endogenous,in-man C/C(=N/O)c1ccc(Cl)cc1 12341204 KAXTWDXRCMICEQ-POHAHGRESA-N 169.611 2.538 30 40 AFEB N#CC1(c2cc(F)ccc2F)CCC1 75933877 OMNYALHSYCZXCT-UHFFFAOYSA-N 193.196 2.910 30 40 AFEB COc1ccc(SCCC#N)cc1 19847623 OFZISNCXBQYGRE-UHFFFAOYSA-N 193.271 2.701 30 40 AFEB in-vitro Cc1ccc(-c2cc(C#N)c(N)o2)cc1 21994923 GMZCUKLVBYGBAZ-UHFFFAOYSA-N 198.225 2.709 30 40 AFEB C=C(C)Cc1c(OC)cccc1OC 43208798 BUZSBIVESAKECP-UHFFFAOYSA-N 192.258 2.822 30 40 AFEB CC(C)(C)CCCCC=O 70738985 CBUWTGCATVNMJE-UHFFFAOYSA-N 142.242 2.792 30 40 AFEB C=CCn1c(C#N)ccc1CC(C)C 226023195 WNANEXXUMSWAKN-UHFFFAOYSA-N 188.274 2.744 30 40 AFEB Cc1ccc(Cl)c(F)c1C#N 261118758 HWIPKOXSSUTFSI-UHFFFAOYSA-N 169.586 2.659 30 40 AFEB O=C(/C=C\c1ccco1)c1ccco1 12410345 CJSUJEFIWCHVLJ-WAYWQWQTSA-N 188.182 2.769 30 40 AFEB COc1ccc(CC(C)(C)C#N)cc1 49804158 XOBJMVWDDMMLET-UHFFFAOYSA-N 189.258 2.787 30 40 AFEB C=CCCc1ccccc1OC(C)=O 85650701 ZMLAZUMDGXZFRS-UHFFFAOYSA-N 190.242 2.731 30 40 AFEB C=CCC(C)(C)CC 2243008 SUJVAMIXNUAJEY-UHFFFAOYSA-N 112.216 2.999 30 40 AFEB CC(C)(C)C#C/C=N\C(C)(C)C 5379465 PGWCOAAEHBPBIR-XFXZXTDPSA-N 165.280 2.905 30 40 AFEB CC(C)c1ccccc1OC[C@H]1CO1 3389633 RTJWCOIBFLXONL-SNVBAGLBSA-N 192.258 2.588 30 40 AFEB in-vitro Cc1ccc(-c2cc(C#N)no2)cc1 32007753 OSCMVCNDSAPBDZ-UHFFFAOYSA-N 184.198 2.522 30 40 AFEB CCO/C=C1/C[C@@H](C(C)C)CCC1=O 82556896 CAZTYHKIUFUKGD-DFYQSJSGSA-N 196.290 2.932 30 40 AFEB CCC[C@@]1(C)C=CC(=O)CC1 5410272 WZPGBIYWYMLIEU-JTQLQIEISA-N 152.237 2.712 30 40 AFEB CSc1cc(C)ccc1C#N 51598617 FSODMGVSRYWODX-UHFFFAOYSA-N 163.245 2.589 30 40 AFEB CCOc1cc(Cl)ccc1C#N 62790145 MRSPUXVVGZDCRI-UHFFFAOYSA-N 181.622 2.610 30 40 AFEB in-vitro C=C(Cl)Cc1cccc(OC)c1 85650696 JNQFTFQLODNMEZ-UHFFFAOYSA-N 182.650 2.990 30 40 AFEB Cc1ccc(F)cc1C#CC1CC1 95632404 STGOKZPGWSMOIZ-UHFFFAOYSA-N 174.218 2.896 30 40 AFEB C=C(C)COc1ccc(OC)cc1 1556236 KGSKQHHVHRPVJG-UHFFFAOYSA-N 178.231 2.650 30 40 AFEB CCc1cccc(/N=C2\CCCN2)c1 2638102 QAUPAHYLZMBXGZ-UHFFFAOYSA-N 188.274 2.662 30 40 AFEB CC1=C[C@H](C)[C@H](/C=N/O)[C@H](C)C1 4587584 FWRLPSXGBMUNQR-JYWYSSHUSA-N 167.252 2.685 30 40 AFEB C[C@@H](S)c1cc(F)ccc1F 26515880 YHRXBYMTIVLPQE-RXMQYKEDSA-N 174.215 2.956 30 40 AFEB COc1ccc(Cl)c(CC#N)c1F 38529660 TYDGWFRPTDBAAZ-UHFFFAOYSA-N 199.612 2.554 30 40 AFEB C=CCn1cc(C(C)C)cc1C=O 78404739 LRPWKMMMVBXECS-UHFFFAOYSA-N 177.247 2.610 30 40 AFEB CCCC(=O)c1ccc(C#N)c(F)c1 307062460 OYZXJXOSPNRZMW-UHFFFAOYSA-N 191.205 2.680 30 40 AFEB Cc1ccc2ccc(C#N)cc2c1O 1716649 FHIDSPSABMJTHY-UHFFFAOYSA-N 183.210 2.726 30 40 AFEB Cc1ccc(Cl)c(C#N)c1F 12359238 ZZIYYBYHLBGXCD-UHFFFAOYSA-N 169.586 2.659 30 40 AFEB CCO/C=C1/C[C@@H](CC)CCC1=O 82556848 FFZZJDJXBHJEAK-CUQRQBARSA-N 182.263 2.686 30 40 AFEB CCC(/C=N\O)=C/c1ccco1 104059348 YHPLBUOSAUHZGB-YOYBIJIWSA-N 165.192 2.533 30 40 AFEB Cc1ccc(C)c(NCCC#N)c1 3300898 PNMWBFBRYBSXJY-UHFFFAOYSA-N 174.247 2.629 30 40 AFEB CCO[C@@H](C#N)c1ccc(C)cc1 72301828 FZBNYJJMJBXXCK-NSHDSACASA-N 175.231 2.596 30 40 AFEB in-vitro C=CCc1cc(F)ccc1OCC 95731751 IYNVWXBCEOJUNE-UHFFFAOYSA-N 180.222 2.953 30 40 AFEB C=C[C@H](N)[Si](CC)(CC)CC 195759057 WVYIZNXWTQCZTI-SECBINFHSA-N 171.360 2.547 30 40 AFEB C=C/C(=N/C(C)(C)C)N(CC)CC 104241662 NVUYUGVOJADGGA-BENRWUELSA-N 182.311 2.711 30 40 AFEB N#Cc1ccccc1C(=O)C1CCC1 2514306 QLCOLIJMDKKMBC-UHFFFAOYSA-N 185.226 2.541 30 40 AFEB N#C[C@H](F)c1nc2ccccc2s1 9477649 FVYBZSBOZDMFLD-LURJTMIESA-N 192.218 2.830 30 40 AFEB Nc1cccc(C#Cc2ccccc2)c1 12505516 BOKCJGOOHNNDCL-UHFFFAOYSA-N 193.249 2.669 30 40 AFEB in-vitro C=CCCc1cc(OC)cc(OC)c1 43208804 WJBLDXKATVPHHS-UHFFFAOYSA-N 192.258 2.822 30 40 AFEB CC1(C)[C@@H]2C=CC(=O)[C@]1(C)CC2 100363581 ZSZFKHLQKIUVGD-KCJUWKMLSA-N 164.248 2.568 30 40 AFEB N#Cc1ccc(C(F)F)cc1F 166226974 HAHQUSRNORILMY-UHFFFAOYSA-N 171.121 2.635 30 40 AFEB CC(=O)C1=CC[C@@H](C(C)C)C1 5457496 MLMAMBFDFHGWBE-SECBINFHSA-N 152.237 2.568 30 40 AFEB O=C[C@@H]1CCCc2cc(Cl)ccc21 108373971 DFCXJYJCPFUTKB-VIFPVBQESA-N 194.661 2.959 30 40 AFEB C/C=C/C(=O)c1cc(C)ccc1OC 234840409 VYIGBCZLPJYLDZ-SNAWJCMRSA-N 190.242 2.762 30 40 AFEB Cc1nccc(C(C)(C)C)c1C#N 5587276 RZQXGDBLABMUDY-UHFFFAOYSA-N 174.247 2.559 30 40 AFEB C=C(C)/C=C/[S@](=O)c1ccccc1 12417573 KPAFHARRCDLGAI-MMQHEFTJSA-N 192.283 2.884 30 40 AFEB C=C[C@@H](C)C/C=C/C 1682823 QIWJMWAOAINRPL-YZCDNWJKSA-N 110.200 2.775 30 40 AFEB COC(C)(C)CCC[C@@H](C)CC=O 2038614 IDWULKZGRNHZNR-SNVBAGLBSA-N 186.295 2.807 30 40 AFEB biogenic,in-vitro Cc1ccccc1C1(C#N)CC1 34494114 ZBRVAKYASUGIAX-UHFFFAOYSA-N 157.216 2.550 30 40 AFEB Cc1cc(C)cc(C2(C#N)CC2)c1 35660847 LQJOSRLVRNJONX-UHFFFAOYSA-N 171.243 2.859 30 40 AFEB in-vitro Cc1ccc([C@@H](C#N)C(=O)C2CC2)cc1 49811976 RPXCMLONPOGVFU-GFCCVEGCSA-N 199.253 2.581 30 40 AFEB C=CCCc1ccccc1C(=O)O 2579551 HJKLHHDCAKYZRX-UHFFFAOYSA-N 176.215 2.503 30 40 AFEB Oc1ccccc1/N=C/c1cccnc1 96064 PGNIDFJAISFYHG-NTEUORMPSA-N 198.225 2.538 30 40 AFEB N#Cc1c[nH]c2c(Cl)cccc12 16697485 OEVSYHNNZOKQFD-UHFFFAOYSA-N 176.606 2.693 30 40 AFEB [N-]=[N+]=Nc1cc(F)cc(F)c1 34496180 HWZAUOAEASHHOX-UHFFFAOYSA-N 155.107 2.907 30 40 AFEB in-vitro CCc1ccccc1[C@@H]1C[C@@H]1C#N 218684937 FIPSSNQYXHQMJO-ZYHUDNBSSA-N 171.243 2.876 30 40 AFEB C=CCNc1ccc(C)cc1 1690123 XXLHUDMGBJKFMJ-UHFFFAOYSA-N 147.221 2.593 30 40 AFEB CCCCCC#Cc1ncccc1C#N 3884037 MNLLOCXHRPLHBA-UHFFFAOYSA-N 198.269 2.885 30 40 AFEB CC(C)CNc1cccc(C#N)c1 19921997 OUJCYMJDHPYQHZ-UHFFFAOYSA-N 174.247 2.626 30 40 AFEB C=C(C)CCc1ccccc1C(=O)O 2579557 ADJFZQOJOUUEIW-UHFFFAOYSA-N 190.242 2.894 30 40 AFEB N#C[C@H](Nc1ccccc1)c1ccco1 6644260 JMIUNQNWRIGJTM-NSHDSACASA-N 198.225 2.956 30 40 AFEB CC(C)(S)c1ccccc1 21986357 WBDRVMIJNFZLMN-UHFFFAOYSA-N 152.262 2.852 30 40 AFEB in-vitro c1ccc2c([C@@H]3CO3)csc2c1 55026822 IBEHOBLMFNEOIC-VIFPVBQESA-N 176.240 2.973 30 40 AFEB Cc1cccc(C(C)(C)C#N)c1 1765843 FBJGVJKISFKABO-UHFFFAOYSA-N 159.232 2.796 30 40 AFEB ON=C1CCCCC(=NO)CCCC1 5839955 FAAQAPSKAZPOPL-UHFFFAOYSA-N 198.266 2.781 30 40 AFEB Cc1ccc(C)c(SCC#N)c1 6233656 JFYIMXQRDDHBFY-UHFFFAOYSA-N 177.272 2.919 30 40 AFEB in-vitro CCNc1ccc(C#N)c(Cl)c1 37393208 IYQMYDLOWGUZCM-UHFFFAOYSA-N 180.638 2.643 30 40 AFEB in-vitro C=C1[C@H](C)CCC[C@H]1C 83332476 UTQSTOKTRPNZHE-HTQZYQBOSA-N 124.227 2.999 30 40 AFEB C/C=C/C(=O)c1ccc(F)cc1 96096111 RWXBVDXHQHMYOF-NSCUHMNNSA-N 164.179 2.585 30 40 AFEB FC(F)(F)C/C=N/CC(F)(F)F 100045174 PBUMZWRGZRIUCF-SWGQDTFXSA-N 193.090 2.572 30 40 AFEB C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)OC)C2 100274515 YZYWTNCQRPSUNE-JOYOIKCWSA-N 194.274 2.542 30 40 AFEB C=C(CC)CC[C@@](C)(O)CC 5767958 CZBZCHPXBPHOSA-JTQLQIEISA-N 156.269 2.894 30 40 AFEB CCCC[C@@H](O)C#Cc1cccs1 95632801 GPIBQKMARUYLNF-SNVBAGLBSA-N 194.299 2.651 30 40 AFEB N#Cc1ccc(C(F)F)s1 260945984 FVUKKPNQCSEELB-UHFFFAOYSA-N 159.160 2.557 30 40 AFEB CC1=C[C@H](C)[C@H](C#N)[C@H](C)C1 4770129 YUSPEOWVUKLLLZ-AEJSXWLSSA-N 149.237 2.748 30 40 AFEB COc1cc(Cl)c(C)cc1C#N 49582119 HDIVCVJDAHCNJA-UHFFFAOYSA-N 181.622 2.529 30 40 AFEB N#CC1(c2ccccc2F)CCC1 49671848 NZABHBZCJSJJAF-UHFFFAOYSA-N 175.206 2.771 30 40 AFEB in-vitro CCO/C=C1/C[C@H](CC)CCC1=O 82556846 FFZZJDJXBHJEAK-URLRMUCDSA-N 182.263 2.686 30 40 AFEB N#Cc1ccc(F)cc1C1CC1 142221995 HOANGMGESYNGLA-UHFFFAOYSA-N 161.179 2.575 30 40 AFEB C/C(=N/O)[C@@H]1C[C@@H]1c1ccc(C)cc1 575423681 QNNCZMJDLOXNPI-KONFJKIVSA-N 189.258 2.949 30 40 AFEB CCCCCCCCNC(=O)C1CC1 2061718 AXCIKJFKCQYDDE-UHFFFAOYSA-N 197.322 2.873 30 40 AFEB N#CCCC(=O)c1ccccc1Cl 2392815 QNUNMHMYNNNTAS-UHFFFAOYSA-N 193.633 2.826 30 40 AFEB CC(C)/C=C1\CCCCC1=O 12408783 WVANVZNUDWLCTQ-VQHVLOKHSA-N 152.237 2.712 30 40 AFEB CCCCCCC[C@@H]1CCC[C@H]1NN 104556319 OSYCDWVVUASXFX-VXGBXAGGSA-N 198.354 2.979 30 40 AFEB N#CCCc1ccc2ccccc2n1 62566865 NBFVGYKTUXERLU-UHFFFAOYSA-N 182.226 2.691 30 40 AFEB C=CC[C@@H](O)C1CCCCC1 21997083 MQLWBRPBWCWNPI-SNVBAGLBSA-N 154.253 2.504 30 40 AFEB C=C(C)Cc1ccccc1N(C)C 43502427 KOJGVQXGLPKXNR-UHFFFAOYSA-N 175.275 2.871 30 40 AFEB C/C=C/C(=O)c1cccc(F)c1C 307403999 JFNRNYQWPKYGFZ-HWKANZROSA-N 178.206 2.893 30 40 AFEB CCCCCCCN(C)C 2038984 LSICDRUYCNGRIF-UHFFFAOYSA-N 143.274 2.518 30 40 AFEB O=CCc1cc(Cl)cc(Cl)c1 2581080 SBIYHGVIQIMBMG-UHFFFAOYSA-N 189.041 2.735 30 40 AFEB C=CCNCc1ccc(Cl)s1 3444642 GCSHWICQDNLLHX-UHFFFAOYSA-N 187.695 2.677 30 40 AFEB in-vitro CCCC#C[C@](C)(O)c1ccccc1 5417327 RFRLTGPAKXPPTG-ZDUSSCGKSA-N 188.270 2.698 30 40 AFEB CCN(CC)C1(C#N)CCCCC1 19935174 HLOJFJXMLGNYDL-UHFFFAOYSA-N 180.295 2.555 30 40 AFEB N#Cc1cncc(-c2cccs2)c1 91366327 PHIJNJZPWVSQPM-UHFFFAOYSA-N 186.239 2.682 30 40 AFEB in-vitro C[C@@]12CC[C@@H](C/C1=N\O)[C@]2(C)CC#N 253616815 FGPNWCOUEXKKAK-ZMYZCFMNSA-N 192.262 2.557 30 40 AFEB C#CO[C@H](CC)CCCCC 5550880 GSUXUUBNDUVFDE-SNVBAGLBSA-N 154.253 2.953 30 40 AFEB C/N=C\c1c(O)ccc2ccccc12 12495130 YLXTWYXVORBYHH-JYRVWZFOSA-N 185.226 2.594 30 40 AFEB C#C/C=C(\C)C(C)(C)C 68568856 PJJSVZHQSXHAAU-BQYQJAHWSA-N 122.211 2.612 30 40 AFEB C#Cc1nc(C)c(C)c2ccccc12 225747382 SONVBFWCTNNPSS-UHFFFAOYSA-N 181.238 2.833 30 40 AFEB CC(C)(C)Sc1ccc(C#N)nc1 82164119 RVIYTFVFXCIHMN-UHFFFAOYSA-N 192.287 2.844 30 40 AFEB in-vitro C#Cc1c(F)cccc1C(F)(F)F 84931276 VBTYDWITDVBZSV-UHFFFAOYSA-N 188.123 2.826 30 40 AFEB O=C[C@@H]1C[C@@H]1c1ccc(Cl)c(F)c1 96530107 FXXJAPHHJGRRLW-JGVFFNPUSA-N 198.624 2.782 30 40 AFEB CC(C)c1ccc(C(=O)CC#N)cc1 3887909 WHPGQMYJLCNLLE-UHFFFAOYSA-N 187.242 2.906 30 40 AFEB in-vitro O/N=C1/CCc2ccccc2[C@@H]2C[C@H]12 104289487 LZBDAMONDZSCJD-SHVDWDIKSA-N 187.242 2.567 30 40 AFEB CCOc1ccc(/C=N\O)cc1Cl 107731502 RMBWZHVQEJRCLS-WDZFZDKYSA-N 199.637 2.547 30 40 AFEB C/C=C/C(=O)c1cc(F)ccc1C 52138448 YRHQBAAIEJDCJK-ONEGZZNKSA-N 178.206 2.893 30 40 AFEB N#CC1(Nc2ccccc2)CCCC1 1683938 GRAGBIOSSZYBKG-UHFFFAOYSA-N 186.258 2.935 30 40 AFEB C#Cc1cccc(NCc2ccco2)c1 19876837 GAFNCQVEKQSJHY-UHFFFAOYSA-N 197.237 2.873 30 40 AFEB in-vitro CCCN[C@H](C)c1cccc(C#N)c1 37184403 HTZWOCDXFZIESA-SNVBAGLBSA-N 188.274 2.619 30 40 AFEB N#CCc1nc2ccc(F)cc2s1 45236789 UZLYTHPJJKORPV-UHFFFAOYSA-N 192.218 2.501 30 40 AFEB in-vitro CCCCCCCOCCS 100924687 OVKVRKJWKGSZGL-UHFFFAOYSA-N 176.325 2.903 30 40 AFEB C/C(=N\O)[C@@H]1C[C@@H]1c1ccc(F)cc1 12410123 LZZVLKBPGRAIAO-MHSPPEMRSA-N 193.221 2.779 30 40 AFEB C[C@H](C#N)Sc1ccc(F)cc1 40159909 OXKVGNCUDLUJPA-SSDOTTSWSA-N 181.235 2.830 30 40 AFEB O=C1C=C(O)C[C@H](c2cccs2)C1 95093690 FLXYAARDDKWMSF-ZETCQYMHSA-N 194.255 2.637 30 40 AFEB C=CCc1ccc(F)cc1C 95902364 YHPNFMOONFGUGK-UHFFFAOYSA-N 150.196 2.863 30 40 AFEB ON=Cc1ccc2ccccc2c1 252370141 VJSUSMMBIMGSHW-UHFFFAOYSA-N 171.199 2.648 30 40 AFEB N#CC1(c2c(F)cc(F)cc2F)CC1 75934305 NGJGDOSZKFMYPD-UHFFFAOYSA-N 197.159 2.659 30 40 AFEB CCCCCCCOCCCC=O 85878248 DSRCWNTVYUKWCH-UHFFFAOYSA-N 186.295 2.953 30 40 AFEB N#Cc1ccc(C2CC2)c(F)c1 258008061 MQKRQZUDSXYMDV-UHFFFAOYSA-N 161.179 2.575 30 40 AFEB CNc1sc2c(c1C#N)CCCC2 346446 AMUJRKVEFOBIIQ-UHFFFAOYSA-N 192.287 2.540 30 40 AFEB COc1ccc2ccccc2c1CC#N 39233921 HNRJVFNBFXVKHX-UHFFFAOYSA-N 197.237 2.914 30 40 AFEB Cc1cccc(C(=O)C[C@@H](C)C#N)c1 43368299 VRTIFVRWGXKVKB-SNVBAGLBSA-N 187.242 2.728 30 40 AFEB in-vitro N#Cc1c(Cl)ncc2ccccc12 85223814 RANLOZRLOLZWCX-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB C=C[C@H]1CC[C@H](C=C)[C@@H](C)O1 2170379 MZKLBPGOWLRPRG-UTLUCORTSA-N 152.237 2.542 30 40 AFEB C=CCc1ccc2ccccc2n1 34288282 NUGZWESJXYMAEW-UHFFFAOYSA-N 169.227 2.963 30 40 AFEB C=CC[C@@]1(C#N)C[C@@H]2C=C[C@H]1C2 1598168 NIIOXSCKCHMHFA-VWYCJHECSA-N 159.232 2.668 30 40 AFEB CC1=C[C@H](C)[C@@H](/C=N/O)[C@H](C)C1 101105814 FWRLPSXGBMUNQR-SNKIABAVSA-N 167.252 2.685 30 40 AFEB CCCCC#CC(=O)OCCCCC 1694345 YKSQVHRAXYKFIK-UHFFFAOYSA-N 196.290 2.913 30 40 AFEB CCCCC(=O)c1ccc(C#N)cc1 5819915 SNDVNNGWNNDYHH-UHFFFAOYSA-N 187.242 2.931 30 40 AFEB COc1cccc(CCCC#N)c1 32146653 SYCHWZNYFTYNEC-UHFFFAOYSA-N 175.231 2.541 30 40 AFEB C=CCC(CC#N)CC=C 21983322 VULFGRFPSZDDBZ-UHFFFAOYSA-N 135.210 2.668 30 40 AFEB O=CCCCCOCc1ccccc1 34622366 KDNUJAZVJXKPNI-UHFFFAOYSA-N 192.258 2.572 30 40 AFEB in-vitro COc1ccc2c(c1)CC=C2CC#N 239563051 RMDHLKSUDLAMSR-UHFFFAOYSA-N 185.226 2.548 30 40 AFEB CC1(C)C[C@]2(C)C[C@@H]1C/C2=N/O 102954985 IDTJZQDNQDVVPG-VLFOWITASA-N 167.252 2.663 30 40 AFEB C/C(=N/C(C)(C)C)N1CCCCC1 104210252 AJESXMULDQPRCW-BENRWUELSA-N 182.311 2.689 30 40 AFEB C=C(CC)[C@@H](C)CC 90412206 YXLCVBVDFKWWRW-QMMMGPOBSA-N 112.216 2.999 30 40 AFEB C=CC[C@@H](O)c1cccc(C)c1C 83137749 YRQKKUXBTNFDMQ-GFCCVEGCSA-N 176.259 2.913 30 40 AFEB CC(=O)/C=C(\C)Cc1ccccc1 100356264 PQBUBKBVQCHLSK-CSKARUKUSA-N 174.243 2.764 30 40 AFEB C/C=C/C(=O)c1ccc(F)c(F)c1 101472289 UKOVCUFAUILQLV-NSCUHMNNSA-N 182.169 2.724 30 40 AFEB C[Si](C)(C)Cc1ccccc1C#N 195979363 TZISUNAFKSTLRM-UHFFFAOYSA-N 189.334 2.978 30 40 AFEB C=CCOc1ccccc1OCC=C 1673058 GZWLFCGQNCRLIN-UHFFFAOYSA-N 190.242 2.816 30 40 AFEB in-vitro N#CCCCC[C@H]1CCCC(=O)C1 2514093 WKWVXXPXMAYLQP-JTQLQIEISA-N 179.263 2.830 30 40 AFEB C=C(/C=C/OCC)C(F)(F)F 19615697 GBDJZMNUWNFRIF-SNAWJCMRSA-N 166.142 2.655 30 40 AFEB N#Cc1ccc2cccc(C#N)c2c1 60189658 UKDFNQOSXVHNCL-UHFFFAOYSA-N 178.194 2.583 30 40 AFEB C=CC[C@@H](O)c1ccc(C)cc1C 83141915 KMBLPRDTEYZJEC-GFCCVEGCSA-N 176.259 2.913 30 40 AFEB N#C[C@@H]1CCCCN1c1ccccc1 95093080 HGRUZNGXEJJQCQ-LBPRGKRZSA-N 186.258 2.569 30 40 AFEB C=C(C)c1cccc(F)c1[N+](=O)[O-] 142787937 NHXKNRRHRGLXAD-UHFFFAOYSA-N 181.166 2.767 30 40 AFEB C=CCOCC(Cl)(Cl)Cl 196132237 DHJLRNDDEXQIQD-UHFFFAOYSA-N 189.469 2.559 30 40 AFEB N#Cc1c(F)ccc2sccc12 238528700 AUSWCXUVANQJNF-UHFFFAOYSA-N 177.203 2.912 30 40 AFEB CCCc1ccc(C#N)cc1 2569857 HEIAAGNBEHLVCZ-UHFFFAOYSA-N 145.205 2.511 30 40 AFEB CC(C)c1nc(Cl)ccc1C#N 96515768 CLIKJLALHNVILV-UHFFFAOYSA-N 180.638 2.730 30 40 AFEB Cc1cccc(-n2cccc2C#N)c1C 223723305 BTQVABIYAYUXJD-UHFFFAOYSA-N 196.253 2.966 30 40 AFEB C/C=C/C(=O)c1ccc(F)cc1F 232561676 CFSRYSGIBIDXCK-NSCUHMNNSA-N 182.169 2.724 30 40 AFEB O/N=C1\CC2C[C@H]3CC1C[C@@H](C2)C3 96194510 ZHDRQJWVVAYIQP-ZNHXRCDPSA-N 179.263 2.663 30 40 AFEB C#CC[C@@](C)(O)c1cccc(Cl)c1 63076728 FQAHTUPLZZCGOD-LLVKDONJSA-N 194.661 2.571 30 40 AFEB CC(=O)/C(C)=C\c1ccccc1 1660013 BQJFBHBDOAIIGS-HJWRWDBZSA-N 160.216 2.679 30 40 AFEB endogenous,in-man CCCCCCCC(=O)NC1CC1 2489915 KTFVEUCFFJKLJG-UHFFFAOYSA-N 183.295 2.626 30 40 AFEB N#CC1C2CC3CC(C2)CC1C3 39191696 KHCMWKSXPURXRL-UHFFFAOYSA-N 161.248 2.582 30 40 AFEB N#C[C@@H]1CCc2ccc(Cl)cc21 41200249 KDUGYAFJPILFDN-QMMMGPOBSA-N 177.634 2.893 30 40 AFEB in-vitro CC(C)c1ccc(C#C[C@@H](C)O)cc1 95633093 VRABRWVCCPUTFA-LLVKDONJSA-N 188.270 2.542 30 40 AFEB Cc1cc(C)c(C)c(OCC#N)c1 11834373 SJNNNRKHTZPWCY-UHFFFAOYSA-N 175.231 2.514 30 40 AFEB Cc1ccc(C)c(CS)c1 19421041 VGARSXYWKORGCJ-UHFFFAOYSA-N 152.262 2.733 30 40 AFEB in-vitro Cc1ccc(-c2ccc(C#N)o2)cc1N 45921000 PGIQTIPXEZJOND-UHFFFAOYSA-N 198.225 2.709 30 40 AFEB CCCCCCCCN1CCOC1=O 100924181 SQKJDGQQIAFTAQ-UHFFFAOYSA-N 199.294 2.799 30 40 AFEB CCC(/C=N\O)=C\c1ccco1 17013119 YHPLBUOSAUHZGB-ZPNWEIAESA-N 165.192 2.533 30 40 AFEB C[C@H](CC#N)Sc1ccccc1N 60276691 KMBBRAKSDJLGEY-MRVPVSSYSA-N 192.287 2.663 30 40 AFEB in-vitro CC1(C)C(C#N)=Nc2ccccc21 3847677 XIJVVHKLSQENPB-UHFFFAOYSA-N 170.215 2.574 30 40 AFEB c1ccc2c([C@H]3CO3)csc2c1 55026824 IBEHOBLMFNEOIC-SECBINFHSA-N 176.240 2.973 30 40 AFEB C=CCc1cc(F)c(OC)cc1F 202072393 AWSPAQMKKISFQN-UHFFFAOYSA-N 184.185 2.702 30 40 AFEB C=CC(C)(CC)CC 2600012 PHHHEKOJKDYRIN-UHFFFAOYSA-N 112.216 2.999 30 40 AFEB N#CC1CCCCCCC1 37245601 CDJYSGGMWWVQOJ-UHFFFAOYSA-N 137.226 2.870 30 40 AFEB in-vitro CCc1ccc(C(=O)/C=C/O)cc1 100619752 IRQYAUFMCHIQHI-BQYQJAHWSA-N 176.215 2.503 30 40 AFEB in-vitro CCOc1cccc(CCS)c1 95729317 PXFZWOTXFNKYPR-UHFFFAOYSA-N 182.288 2.558 30 40 AFEB CC(C)(C)c1ccc(CC=O)cc1 19729371 VMLYBYNXKMHLIJ-UHFFFAOYSA-N 176.259 2.726 30 40 AFEB in-vitro N#CC(C#N)c1ccc2ccccc2c1 39593504 KDEVAEKYSOZTIM-UHFFFAOYSA-N 192.221 2.971 30 40 AFEB N#CCCCCOc1cccc(F)c1 42214074 VJBTVODYGQZIJC-UHFFFAOYSA-N 193.221 2.898 30 40 AFEB Cc1cc(C)c(C)c(OCCC#N)c1 32627185 VKGCVXOAJGCDFY-UHFFFAOYSA-N 189.258 2.904 30 40 AFEB Cc1ccc(C)c(C2(C#N)CC2)c1 84443238 UABGIIGNSOQJFA-UHFFFAOYSA-N 171.243 2.859 30 40 AFEB C=C(C)[C@H]1CC=C(C)C(=NO)C1 245239495 JOAADLZWSUDMHZ-VIFPVBQESA-N 165.236 2.749 30 40 AFEB N#CCC(=O)c1ccc2ccccc2c1 1700218 GTEKTBPHQPYBPS-UHFFFAOYSA-N 195.221 2.936 30 40 AFEB C=CCCN[C@H](C)c1ccccc1 5528978 BXQDWPXPKVWDGU-LLVKDONJSA-N 175.275 2.913 30 40 AFEB Cc1oc(-c2ccccc2)nc1CC#N 11585039 ONGPDHWUKNYNRF-UHFFFAOYSA-N 198.225 2.716 30 40 AFEB in-vitro CCSc1ccc(C#N)cc1 19870135 DPBHJRQNISIVHM-UHFFFAOYSA-N 163.245 2.670 30 40 AFEB in-vitro C[C@H](C#N)CC(=O)c1ccc(F)cc1 33426691 NRNSHBGRQZODKD-QMMMGPOBSA-N 191.205 2.558 30 40 AFEB in-vitro CCC(=O)[C@H](C#N)c1ccc(C)cc1 49806167 TWIWIGZGQSDOOO-LLVKDONJSA-N 187.242 2.581 30 40 AFEB CC/C(=N\O)c1ccc(CC)cc1 5470624 UYMNDQCVFCSIGB-VAWYXSNFSA-N 177.247 2.837 30 40 AFEB Cc1cccc2[nH]cc(CC#N)c12 26894209 WRDDIXMDIVLTHH-UHFFFAOYSA-N 170.215 2.542 30 40 AFEB in-vitro Cc1ccc(C#N)c(NC(C)C)c1 155219 HVKRBGJBJXDAGA-UHFFFAOYSA-N 174.247 2.687 30 40 AFEB in-vitro C=C(CCOC(C)=O)c1ccccc1 2559337 RIKRCGVPSVKZJW-UHFFFAOYSA-N 190.242 2.653 30 40 AFEB O/N=C(/c1ccc(Cl)cc1)C1CC1 17322753 ZAWYKLRZLXIEGC-ZRDIBKRKSA-N 195.649 2.928 30 40 AFEB COc1ccc([C@H](C)S)cc1OC 20476495 QKEGKACJCVRGMU-ZETCQYMHSA-N 198.287 2.695 30 40 AFEB CC(=O)C/C(C)=N/c1ccccc1 100069116 JHTINWQRILLZLO-FMIVXFBMSA-N 175.231 2.758 30 40 AFEB CCCCCCCCCNC(C)=O 1673769 JNXJZBAZPJZRFQ-UHFFFAOYSA-N 185.311 2.873 30 40 AFEB Cc1ccc(NC(C)(C)C#N)cc1 3074051 PGYLXQINAHJFEZ-UHFFFAOYSA-N 174.247 2.709 30 40 AFEB in-vitro N#Cc1ccc(-c2cccc(F)n2)cc1 91365895 WWSFSGAVGHHTHY-UHFFFAOYSA-N 198.200 2.759 30 40 AFEB N#Cc1cc2cccc(Cl)c2[nH]1 75085749 VYNDPHOTSBJMAZ-UHFFFAOYSA-N 176.606 2.693 30 40 AFEB C=CCCC1(C)OCC(C)(C)CO1 1689307 JMKJTDWJEPGEQV-UHFFFAOYSA-N 184.279 2.742 30 40 AFEB CC(=O)C1=CC[C@H](C(C)C)C1 2046479 MLMAMBFDFHGWBE-VIFPVBQESA-N 152.237 2.568 30 40 AFEB C#C[C@@](C)(CCC=C(C)C)OC(C)=O 2129046 JNVHVDDAOGRVDT-LBPRGKRZSA-N 194.274 2.688 30 40 AFEB biogenic CCCCCCC[C@@H](C)CN 100588070 YUHZZTIELHYAAB-SNVBAGLBSA-N 157.301 2.942 30 40 AFEB in-vitro CCCCC(=O)C#Cc1ccccc1 2245586 RXZSWIQKCYTVBB-UHFFFAOYSA-N 186.254 2.797 30 40 AFEB C=C(SCC)/C(=N/C)SC 5718953 AUCOWFNFYDNBIY-FPLPWBNLSA-N 175.322 2.645 30 40 AFEB C=CCCc1ccc(C(=O)OCC)o1 43209553 FYHNTVKMXZEVQP-UHFFFAOYSA-N 194.230 2.575 30 40 AFEB C=C(C)C(=O)Nc1ccc(C)cc1 1383256 NHWUBQGSEPRUOV-UHFFFAOYSA-N 175.231 2.510 30 40 AFEB CCC(=C/c1ccccc1)/C=N/O 4679046 GTCXUQFIPRBOJE-XXBUAHSKSA-N 175.231 2.940 30 40 AFEB N#C[C@@H]1CCc2cc(Cl)ccc21 34385334 ISXKBERZGFQBTM-QMMMGPOBSA-N 177.634 2.893 30 40 AFEB in-vitro N#Cc1ccc2c(c1)[C@@H]1C=C[C@@H]2C1 100937394 JYHOGTDMPYFPGQ-NXEZZACHSA-N 167.211 2.699 30 40 AFEB C=C(C)C(=O)c1ccc(C)s1 162798236 NRAVVQLVJAUOKK-UHFFFAOYSA-N 166.245 2.815 30 40 AFEB Cc1ccc2c(c1)/C(=N/O)CCS2 12338644 CDDXVJKMORSSTJ-PKNBQFBNSA-N 193.271 2.669 30 40 AFEB C[C@@H](C#N)Sc1ccccc1F 39978329 UFUMPDSIEPPRQI-ZETCQYMHSA-N 181.235 2.830 30 40 AFEB C/C=C/C(=O)c1ccc(OC)c(F)c1 76635999 QXYHHGRXRUDQQX-ONEGZZNKSA-N 194.205 2.593 30 40 AFEB N#CC1(c2cc(F)c(F)c(F)c2)CC1 199541307 FZGWQWNAILKQFO-UHFFFAOYSA-N 197.159 2.659 30 40 AFEB Fc1ccc(CCS)cc1Cl 83263813 CZZNUCQUHKIAOH-UHFFFAOYSA-N 190.670 2.951 30 40 AFEB CC(C)(C#N)c1c(F)cccc1F 75934337 ARTRTPWEXVPVJO-UHFFFAOYSA-N 181.185 2.766 30 40 AFEB CC(C)(C)C(=O)c1ccc(C#N)cc1 2514226 FCXVFMKJNOPZLF-UHFFFAOYSA-N 187.242 2.787 30 40 AFEB C[C@@]12CC[C@@H]3C[C@]1(C#N)SC[C@]32C 252487940 IFFQHYCAQVURBP-CHWFTXMASA-N 193.315 2.822 30 40 AFEB C=CC[C@H](O)c1ccc(F)c(C)c1 15441102 UPBFFLVCAILDGS-NSHDSACASA-N 180.222 2.744 30 40 AFEB CC(C)CC(=O)c1cccc(C#N)c1 203002601 CNLFKEVJLHLCBS-UHFFFAOYSA-N 187.242 2.787 30 40 AFEB C=CCN(CC=C)c1ccccc1 1689815 CJIPLMHXHKPZGM-UHFFFAOYSA-N 173.259 2.865 30 40 AFEB CC(C)c1ccc(OC[C@@H]2CO2)cc1 5727519 ZKNANXNFSTVHLT-GFCCVEGCSA-N 192.258 2.588 30 40 AFEB C=CC[C@H](O)c1cc(F)ccc1C 52138878 IKOYORQFWXQXMT-NSHDSACASA-N 180.222 2.744 30 40 AFEB C=CCOc1cc(C)cc(C)c1C=O 96526205 IFEPDTDHGULLJC-UHFFFAOYSA-N 190.242 2.681 30 40 AFEB O=C(/C=C/O)c1ccc(Cl)cc1 100471828 HUSXKTNWVOVXOI-AATRIKPKSA-N 182.606 2.594 30 40 AFEB C=C(CCCC(=O)O)c1ccccc1 38950513 UMQJUDUEGUJOHR-UHFFFAOYSA-N 190.242 2.955 30 40 AFEB O=C1C=C(O)CC2(CCCCC2)C1 3888394 QLXXMQIQECQMEO-UHFFFAOYSA-N 180.247 2.742 30 40 AFEB C=CCO/N=C(\C)c1ccccc1 5370927 BIZCVSUSUXOQRA-ZRDIBKRKSA-N 175.231 2.613 30 40 AFEB O/N=C1/CCCCc2ccccc21 13152232 ADICYZCHPFSRFC-QXMHVHEDSA-N 175.231 2.591 30 40 AFEB CCc1cc(C#N)c(C#N)cc1CC 34068773 HTZTVMKBRKYSKD-UHFFFAOYSA-N 184.242 2.555 30 40 AFEB O=C[C@H]1C[C@@H]1c1ccc(Cl)c(F)c1 96530103 FXXJAPHHJGRRLW-HTQZYQBOSA-N 198.624 2.782 30 40 AFEB C=C1C[C@@H]([C@@H]2CCC(C)(C)C2)OC1=O 1567438 QGVDGQSAWJLGFB-ZJUUUORDSA-N 194.274 2.684 30 40 AFEB Cc1cc(NCCC#N)ccc1Cl 3886731 KIOJOCJCZLFRCQ-UHFFFAOYSA-N 194.665 2.974 30 40 AFEB in-vitro N#Cc1ccc2c(c1)[C@@H]1C=C[C@H]2C1 6093970 JYHOGTDMPYFPGQ-VHSXEESVSA-N 167.211 2.699 30 40 AFEB C[C@@H](S)c1ccccc1F 34957586 PVNNZGBBCBFIDL-ZCFIWIBFSA-N 156.225 2.817 30 40 AFEB in-vitro CCCCCCCCOC[C@@H](C)O 88248414 DEKZZBICBJGBCZ-LLVKDONJSA-N 188.311 2.744 30 40 AFEB CCCCCCCCCOC=O 1584020 MOGJOLMSQWGXPA-UHFFFAOYSA-N 172.268 2.910 30 40 AFEB CC(C)CCOc1ccc(C#N)cc1 19867853 FOSZPOLIMRMCLL-UHFFFAOYSA-N 189.258 2.983 30 40 AFEB N#Cc1ccc([C@@H]2CCCC(=O)C2)cc1 34734083 YERDBWDYWNZYDJ-GFCCVEGCSA-N 199.253 2.785 30 40 AFEB Cc1cn(CCC#N)c2ccccc12 2169234 RGVHVYXPVVRNAJ-UHFFFAOYSA-N 184.242 2.863 30 40 AFEB CC1=C[C@@H](C)[C@H](/C=N/O)[C@H](C)C1 341693 FWRLPSXGBMUNQR-RDWAZPIXSA-N 167.252 2.685 30 40 AFEB [N-]=[N+]=Nc1ccccc1[N+](=O)[O-] 16969293 QJGDGUBLGKFNDB-UHFFFAOYSA-N 164.124 2.537 30 40 AFEB C#Cc1cc(C)c2ccccc2n1 72207366 AWQQMHHWQQTUQR-UHFFFAOYSA-N 167.211 2.525 30 40 AFEB N#Cc1ccc(C(=O)C2CCC2)cc1 2514308 AAYRLICOKWMIDM-UHFFFAOYSA-N 185.226 2.541 30 40 AFEB C[C@H]1C[C@@H](C#N)CC(C)(C)C1 37245517 CVBCTLYWLHEJQQ-DTWKUNHWSA-N 151.253 2.972 30 40 AFEB in-vitro C=CC[C@H](C=O)c1ccccc1 38611874 PBWQZEMADHTUIF-LLVKDONJSA-N 160.216 2.545 30 40 AFEB endogenous,in-man N#Cc1nc2cc(Cl)ccc2s1 72338651 JOWAIOKHMQTODJ-UHFFFAOYSA-N 194.646 2.821 30 40 AFEB C=C(C)CC/C=C\C 83333271 LXKRFDPUBWVICN-PLNGDYQASA-N 110.200 2.919 30 40 AFEB O=C[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1 96530105 FXXJAPHHJGRRLW-YUMQZZPRSA-N 198.624 2.782 30 40 AFEB C[C@@H]1[C@H]2C[C@@H](C/C2=N\O)C1(C)C 105510351 HHZVCCHVDIVHOG-PRSCYSMBSA-N 167.252 2.519 30 40 AFEB N#Cc1ccc(-c2ccncc2)cc1 6756513 FAEOEJIIPHVFLT-UHFFFAOYSA-N 180.210 2.620 30 40 AFEB COc1cc(C2(C#N)CC2)ccc1C 34940494 SWKSYLFPCMBSMJ-UHFFFAOYSA-N 187.242 2.559 30 40 AFEB C=CCc1ccc(COC)cc1 43505137 NFTQVNPUBDRRGG-UHFFFAOYSA-N 162.232 2.562 30 40 AFEB C=C(C)Cc1cc(F)ccc1O 2540327 DGYJHCWVLBBAJJ-UHFFFAOYSA-N 166.195 2.650 30 40 AFEB C=C(C)CCc1ccc(C(=O)O)cc1 2579573 KOWOWWAAKMHVKB-UHFFFAOYSA-N 190.242 2.894 30 40 AFEB O/N=C/c1c[nH]c2ccc(Cl)cc12 83302160 JRECRRMZQAVUEI-LFYBBSHMSA-N 194.621 2.629 30 40 AFEB COc1ccc([C@@H](C)S)cc1 34957580 NUVMJGQXYVAFJQ-SSDOTTSWSA-N 168.261 2.686 30 40 AFEB in-vitro C=CCOC(=O)c1ccc(Cl)cc1 1586484 BFQCHDDTURWEGT-UHFFFAOYSA-N 196.633 2.683 30 40 AFEB N#C[C@@H]1SCCc2ccccc21 5776449 FENGQBWPTISRMX-JTQLQIEISA-N 175.256 2.541 30 40 AFEB Cc1[nH]c2c(C#N)cccc2c1C 40538175 DECFHWWJJPYUKQ-UHFFFAOYSA-N 170.215 2.656 30 40 AFEB C=CC[C@@H](O)c1cc(F)cc(F)c1 43387701 QDVNDXUSWSDTKY-SNVBAGLBSA-N 184.185 2.574 30 40 AFEB CC(=O)/C=C(O)/C=C\c1ccccc1 104260291 FIJBWLCUNYRCGK-JNWHFCKMSA-N 188.226 2.731 30 40 AFEB N#CCCC(Cl)(Cl)Cl 1685296 IPZCMPDVAFFIID-UHFFFAOYSA-N 172.442 2.660 30 40 AFEB C[C@H](S)CCc1ccccc1 20476562 ONUUVTXZBYMCLC-VIFPVBQESA-N 166.289 2.938 30 40 AFEB N#CCCc1ccc(OC(F)F)cc1 75315223 OHJUATDHAPPOLD-UHFFFAOYSA-N 197.184 2.744 30 40 AFEB CC(C)(C)c1nc(Cl)ccc1C#N 96510633 RLSWKTYFWLJWCL-UHFFFAOYSA-N 194.665 2.904 30 40 AFEB CCc1ccccc1[C@H]1C[C@H]1C#N 218685162 FIPSSNQYXHQMJO-JQWIXIFHSA-N 171.243 2.876 30 40 AFEB CC(C)c1ccnc(Cl)c1C#N 218977567 QCRJDNPWEPEYHV-UHFFFAOYSA-N 180.638 2.730 30 40 AFEB C=CCCC(=O)Cc1ccccc1 36419989 VKJUDGCJQPOBGI-UHFFFAOYSA-N 174.243 2.764 30 40 AFEB Cc1cc(CCS)cc(C)c1F 95740224 NDNUFUKOEJQAFO-UHFFFAOYSA-N 184.279 2.915 30 40 AFEB CC(=O)c1cc(N=[N+]=[N-])ccc1O 225782385 KAGPMGRBQNDVOO-UHFFFAOYSA-N 177.163 2.537 30 40 AFEB N#Cc1cc(-c2ccc(F)cc2)ccn1 60177436 ILRZSQPKKVQCKN-UHFFFAOYSA-N 198.200 2.759 30 40 AFEB C=CCNC[C@@H]1C[C@@H]1c1ccccc1 85395400 RXNUPWSFMZKVQY-QWHCGFSZSA-N 187.286 2.566 30 40 AFEB C=CC/C=C\CCC 81914619 HYBLFDUGSBOMPI-FPLPWBNLSA-N 110.200 2.919 30 40 AFEB C=CCc1cccc(F)c1OC 95631362 WQZCSJIUZSTKJY-UHFFFAOYSA-N 166.195 2.563 30 40 AFEB C[C@H]1[C@H]2C[C@@H](C/C2=N\O)C1(C)C 104559796 HHZVCCHVDIVHOG-VSWUKVITSA-N 167.252 2.519 30 40 AFEB C/C=C/C(=O)c1sccc1C 229488298 KOFILEYTIQETFM-ONEGZZNKSA-N 166.245 2.815 30 40 AFEB C=C[C@@]1(O)C[C@@H](C(C)C)CC[C@H]1C 3846042 IOMIBDMBFPJMKN-GRYCIOLGSA-N 182.307 2.996 30 40 AFEB Cc1cc(C)c2[nH]ccc2c1C#N 44713419 MHNFCZRCJIMEOD-UHFFFAOYSA-N 170.215 2.656 30 40 AFEB in-vitro CCCc1ccc(/C(C)=N\O)cc1 100163289 MXHLSFASFWJLBF-XFXZXTDPSA-N 177.247 2.837 30 40 AFEB C=CC[n+]1c(C)ccc2ccccc21 1661508 WAANCHAWBDOMDG-UHFFFAOYSA-N 184.262 2.622 30 40 AFEB CCCCC[C@@H]1CC(=O)C=C(O)C1 34611727 CBHXMWWKQZREOA-VIFPVBQESA-N 182.263 2.988 30 40 AFEB N#CCc1cccc(-c2ccccc2)n1 91362193 GJXDWKSJFBRDCG-UHFFFAOYSA-N 194.237 2.815 30 40 AFEB in-vitro [N-]=[N+]=Nc1cc(=O)oc2ccccc12 17219779 IUICMSYHSPWQPN-UHFFFAOYSA-N 187.158 2.735 30 40 AFEB in-vitro COc1ccc(C[C@H](C)S)cc1 70820299 GRMRAMOBAWMAAL-QMMMGPOBSA-N 182.288 2.556 30 40 AFEB C=CC[C@@H](O)c1cccc(F)c1C 95731598 ZMTRTAZZPXGWHJ-LLVKDONJSA-N 180.222 2.744 30 40 AFEB C=CCNc1cc(C)nc(C(C)C)n1 4050781 YVKZDSPCXSISOD-UHFFFAOYSA-N 191.278 2.506 30 40 AFEB CCCC(=O)[C@@H](C#N)c1ccccc1 36930334 WOWZLACRYYWSFE-NSHDSACASA-N 187.242 2.663 30 40 AFEB C=C(C)C(=O)c1ccccc1F 83962949 JMNBXRNLOKCJSU-UHFFFAOYSA-N 164.179 2.585 30 40 AFEB O=CCCc1ccc(Cl)c(F)c1 104100369 FQMVLUIOYSDHKA-UHFFFAOYSA-N 186.613 2.611 30 40 AFEB N#CCCc1c[nH]c2ccccc12 1665401 QZBSQJAILQLCJF-UHFFFAOYSA-N 170.215 2.624 30 40 AFEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N\O)C2 100013632 OVFDEGGJFJECAT-VLFOWITASA-N 167.252 2.663 30 40 AFEB C[C@@H](C#N)CC(=O)c1ccccc1F 33426690 GYJSPMDSBJGVMD-MRVPVSSYSA-N 191.205 2.558 30 40 AFEB in-vitro C=C1[C@H]2C=C[C@@H]3C(=C)[C@H]4C=C[C@H]1C4C23 101003078 PNYMXTCUMGDHQQ-XICYGGIUSA-N 182.266 2.963 30 40 AFEB C=CCc1cccc(CC)c1 95631355 LJGANTRWGSYYBK-UHFFFAOYSA-N 146.233 2.978 30 40 AFEB CCCCCCCn1ccc(=N)cc1 1737823 HUYPSCQORIFAKE-UHFFFAOYSA-N 192.306 2.938 30 40 AFEB N#Cc1cccc(-c2ccccc2)n1 14982550 BDNQAFNZYVRBAC-UHFFFAOYSA-N 180.210 2.620 30 40 AFEB N#Cc1ccc(C=O)c2ccccc12 71256732 WIAMQBXMFYHQGY-UHFFFAOYSA-N 181.194 2.524 30 40 AFEB CC(C)=CC(=O)c1ccccc1F 117873386 FFNYGDALRQVDRF-UHFFFAOYSA-N 178.206 2.975 30 40 AFEB C=C1C(=O)[C@@H]2CC[C@H]1c1ccccc12 45027978 PDSSEWNZKWZIIL-BXKDBHETSA-N 184.238 2.787 30 40 AFEB N#Cc1ccc2ccccc2c1C#N 1603369 ZNPWYAMBOPRTHW-UHFFFAOYSA-N 178.194 2.583 30 40 AFEB in-vitro C=CCCC/C=C/CNCCC 5431007 GDGPVYPKXLFUAR-CMDGGOBGSA-N 167.296 2.899 30 40 AFEB N#CCCCOc1ccc(F)cc1F 19435248 BPKQOSMZTGJUDV-UHFFFAOYSA-N 197.184 2.647 30 40 AFEB CC/C(=N\O)c1ccc(F)c(F)c1 40448116 HDHBSDWCLCBNAK-FMIVXFBMSA-N 185.173 2.553 30 40 AFEB N#CC1(c2cc(F)cc(F)c2)CCC1 49350899 OJGJWXQDRWERLC-UHFFFAOYSA-N 193.196 2.910 30 40 AFEB CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1C#N 75772018 OHWRGMHXQWAJAZ-IQJOONFLSA-N 163.264 2.972 30 40 AFEB in-vitro N#CC1(c2cccc(Cl)n2)CCC1 87493467 CUPUUAIHPSDYIY-UHFFFAOYSA-N 192.649 2.680 30 40 AFEB CC1=C[C@H](C)[C@@H](/C=N/O)[C@@H](C)C1 101105810 FWRLPSXGBMUNQR-XDLXBJAPSA-N 167.252 2.685 30 40 AFEB CCC[C@]1(C)C=CC(=O)CC1 5807433 WZPGBIYWYMLIEU-SNVBAGLBSA-N 152.237 2.712 30 40 AFEB CCc1ccc(CCS)cc1 58518144 OFWLKBODGOIVNV-UHFFFAOYSA-N 166.289 2.721 30 40 AFEB CC(C)(C)c1ccc(C#N)c(O)c1 85223565 QTLNIYPZXDQTKS-UHFFFAOYSA-N 175.231 2.561 30 40 AFEB C=C(C)Cc1ccc(F)c(C#N)c1 85650672 AHDZRMCSFJGBEB-UHFFFAOYSA-N 175.206 2.816 30 40 AFEB CC/N=C/c1c(O)ccc2ccccc12 100361170 HPTRMLDYMAIMCF-NTEUORMPSA-N 199.253 2.984 30 40 AFEB C=C[C@H](N)c1ccccc1Cl 83119899 JIYBBMVKDVQYPK-VIFPVBQESA-N 167.639 2.526 30 40 AFEB C=CCNC[C@@H]1C[C@H]1c1ccccc1 85395409 RXNUPWSFMZKVQY-STQMWFEESA-N 187.286 2.566 30 40 AFEB Cc1cc2ccccc2n1CCC#N 165574640 LDRXJHFTIOBRGI-UHFFFAOYSA-N 184.242 2.863 30 40 AFEB Cc1ccc([C@H](C)C#N)cc1 19728845 VELPKXLIEFPYNV-SECBINFHSA-N 145.205 2.622 30 40 AFEB in-vitro C=CCc1cc(F)ccc1OC 43209509 DSJSRDUUYHCWOF-UHFFFAOYSA-N 166.195 2.563 30 40 AFEB CC(C)COc1ccccc1/C=N/O 48513596 ZQMSJOBUEHNGFA-KPKJPENVSA-N 193.246 2.530 30 40 AFEB CCCCCCCCn1cc(N)cn1 59089289 QKFWGFLTLFCAOM-UHFFFAOYSA-N 195.310 2.826 30 40 AFEB C=C(Cl)Cc1ccccc1OC 85650691 DYEMJABSJFBEJQ-UHFFFAOYSA-N 182.650 2.990 30 40 AFEB C=CCOCc1cc(F)ccc1S 95738856 BMQYZLBOMVZOBP-UHFFFAOYSA-N 198.262 2.817 30 40 AFEB C[C@H]1Cc2c(C#N)ccc(Cl)c2O1 616567717 WZEQEPOUBXBEEG-LURJTMIESA-N 193.633 2.535 30 40 AFEB C(=N\Nc1ccccc1)\c1ccco1 16890837 GGOUAWDZZIQPLT-XFXZXTDPSA-N 186.214 2.726 30 40 AFEB C[C@H](CCNCCC#N)CC(C)(C)C 16892460 GSPJSOVZKKTUKP-LLVKDONJSA-N 196.338 2.952 30 40 AFEB CCO/C=C/C(=O)C1CCCCC1 82556901 CNXLTSLLJADCJI-CMDGGOBGSA-N 182.263 2.686 30 40 AFEB C=C(Cl)Cc1ccc(C(=O)O)cc1 2579568 BRFGVMJSXXVILU-UHFFFAOYSA-N 196.633 2.680 30 40 AFEB N#Cc1ccc(-c2ccsc2)nc1 8729999 AJMXTGZOVQGOEY-UHFFFAOYSA-N 186.239 2.682 30 40 AFEB CCOc1ccc(CCS)cc1 58520088 PILBAYHYIHAEOI-UHFFFAOYSA-N 182.288 2.558 30 40 AFEB C[Si](C)(C)c1ccc(CS)cc1 170015926 RVNNRWHHOYUMRW-UHFFFAOYSA-N 196.391 2.662 30 40 AFEB in-vitro C=CCOCC(C)(C)C(F)(F)F 1083809212 YTPZTSZBKOMNOX-UHFFFAOYSA-N 182.185 2.778 30 40 AFEB COc1ccc(C)cc1[C@H](C)S 20476566 JIZBZLVJMBITND-QMMMGPOBSA-N 182.288 2.994 30 40 AFEB C=CCc1cccc2c1NCCC2 66442585 LQUWXSCHGMZYJX-UHFFFAOYSA-N 173.259 2.773 30 40 AFEB biogenic C=C[C@@](F)(Cl)C(F)(F)Cl 71615044 WBBGKGBZAUXPNM-VKHMYHEASA-N 178.968 2.909 30 40 AFEB in-vitro CC(C)c1ccc(/C=N/N(C)C)cc1 1604453 DXARTPKFMSNXNN-UKTHLTGXSA-N 190.290 2.706 30 40 AFEB N#CCCCC[C@@H]1CCCC(=O)C1 43210755 WKWVXXPXMAYLQP-SNVBAGLBSA-N 179.263 2.830 30 40 AFEB C=CC[C@H](O)c1ccc(F)cc1C 84887940 ZAPIOYYSNXOGPH-NSHDSACASA-N 180.222 2.744 30 40 AFEB CCCCCCC[C@@H]1CCOC1=O 42805881 ABQLAMJAQZFPJI-SNVBAGLBSA-N 184.279 2.910 30 40 AFEB CC1(C)[C@]2(CC#N)CC[C@@]1(C)C(=O)C2 72207012 JAHSGGPUSOPLAQ-RYUDHWBXSA-N 191.274 2.686 30 40 AFEB CCOc1ccc(Cl)cc1/C=N\O 100250110 SZQSNXQHMPOTLI-WDZFZDKYSA-N 199.637 2.547 30 40 AFEB CC(=O)/C=C(/C)Nc1ccc(F)cc1 4267364 SOYBMAFPVUEANU-FPLPWBNLSA-N 193.221 2.730 30 40 AFEB N#Cc1nc2ccc(Cl)cc2s1 13538106 RUMVSECOWZNUAR-UHFFFAOYSA-N 194.646 2.821 30 40 AFEB C=C(C)c1cccc(C(C)(C)O)c1 34091807 UENHVTKPLPMSGQ-UHFFFAOYSA-N 176.259 2.947 30 40 AFEB N#CCc1nc2cc(F)ccc2s1 45236791 XENWBWWEEDAWOZ-UHFFFAOYSA-N 192.218 2.501 30 40 AFEB in-vitro C=CCC[C@@H](N)c1ccccc1 70594176 LWUOUJBBEWZNPM-LLVKDONJSA-N 161.248 2.653 30 40 AFEB in-vitro O/N=C/c1c[nH]c2cccc(Cl)c12 83302207 QPIWYUBEKZHDOF-LFYBBSHMSA-N 194.621 2.629 30 40 AFEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N/O)C2 100011479 OVFDEGGJFJECAT-KWXYYWJASA-N 167.252 2.663 30 40 AFEB CC(=NO)c1ccc(Cl)cc1 252402136 KAXTWDXRCMICEQ-UHFFFAOYSA-N 169.611 2.538 30 40 AFEB CSc1sc(C)cc1/C=N/O 15986502 KCCLPFMBYNECMY-XBXARRHUSA-N 187.289 2.587 30 40 AFEB C=C(C)Cc1ccc(C)cn1 43209575 BXNXFRNMBXJZLF-UHFFFAOYSA-N 147.221 2.509 30 40 AFEB CCO/C=C/C(=O)c1ccc(C)s1 82545900 OLNRNFLFOBUZLK-VOTSOKGWSA-N 196.271 2.789 30 40 AFEB C[C@H](C#N)c1c(F)cccc1F 88613635 UNLFKQPALDWERQ-ZCFIWIBFSA-N 167.158 2.592 30 40 AFEB in-vitro Fc1cc(CCS)cc(F)c1F 95729252 ZAEYJOBIBNYKBL-UHFFFAOYSA-N 192.205 2.576 30 40 AFEB CCCCOCC1(C#N)CC(C)C1 218745749 PPPKXDPEIMCWGY-UHFFFAOYSA-N 181.279 2.743 30 40 AFEB CC(C)(C#N)CCCCC#N 1654080 VTKLUZXRGCJAAJ-UHFFFAOYSA-N 150.225 2.620 30 40 AFEB in-vitro O=C1CCC/C1=C\c1ccccc1 1686621 ZFJFROHCPHULKY-PKNBQFBNSA-N 172.227 2.823 30 40 AFEB C/C(=N/O)c1c(C)[nH]c2ccccc12 12410553 JRQNNJQJEYZMRG-JYRVWZFOSA-N 188.230 2.675 30 40 AFEB N#CCCCOc1cc(F)cc(F)c1 54933031 FXKJCEDCFUAMRW-UHFFFAOYSA-N 197.184 2.647 30 40 AFEB C=CCC[C@@H](C)CC 2032014 WNEYWVBECXCQRT-QMMMGPOBSA-N 112.216 2.999 30 40 AFEB C=C(C)Cc1ccccc1F 71795137 XDWJZEAMPHYXBY-UHFFFAOYSA-N 150.196 2.944 30 40 AFEB C=CCc1cc(C)cc(F)c1 71795178 MUZZBJJCACXUOF-UHFFFAOYSA-N 150.196 2.863 30 40 AFEB CC(C)c1ccc(C#C[C@H](C)O)cc1 95633094 VRABRWVCCPUTFA-NSHDSACASA-N 188.270 2.542 30 40 AFEB Cc1cc(C#N)c(C)n1C(C)(C)C 217935148 GFWXPDHRZQOWEK-UHFFFAOYSA-N 176.263 2.732 30 40 AFEB CC[S+](CC)Cc1ccccc1 4666841 CRGCARQLSLHZCG-UHFFFAOYSA-N 181.324 2.845 30 40 AFEB N#Cc1cncc(-c2ccsc2)c1 91366330 IQCARORNUUZCOV-UHFFFAOYSA-N 186.239 2.682 30 40 AFEB C=C[C@]1(O)C[C@@H](C(C)C)CC[C@@H]1C 103211645 IOMIBDMBFPJMKN-SRVKXCTJSA-N 182.307 2.996 30 40 AFEB C[C@H](C#N)OCC(C)(C)C(F)(F)F 1083811127 ZAZGGYMTVHHYJR-ZCFIWIBFSA-N 195.184 2.504 30 40 AFEB C[C@H](C=O)c1ccc(Cl)cc1 32006531 QZJGYKZZJQQIEP-SSDOTTSWSA-N 168.623 2.642 30 40 AFEB Cc1cc(-c2ccc(C#N)cc2)ccn1 45028356 NZVRMPFSEYNKMT-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB in-vitro C=CC[C@H](O)c1ccc(OC)cc1C 95731533 CFUIBYMJMFFJGX-LBPRGKRZSA-N 192.258 2.613 30 40 AFEB CCc1nc(SC)c(C#N)cc1C 335571 PWWYHHOAFUZTAM-UHFFFAOYSA-N 192.287 2.546 30 40 AFEB Fc1cccc(C#CC2CC2)c1 95632445 WIIFPCMTOQKHEK-UHFFFAOYSA-N 160.191 2.587 30 40 AFEB CO[C@@H](C#N)c1cc2ccccc2o1 211670937 MGPRNUCHXCKRHY-NSHDSACASA-N 187.198 2.644 30 40 AFEB C=CCc1cc(Cl)cc(C=O)c1O 216778353 QSAHTSPSVHISTE-UHFFFAOYSA-N 196.633 2.587 30 40 AFEB N#Cc1cccc(OCC2=CCC2)c1 217793519 XTNNYSDENMISRI-UHFFFAOYSA-N 185.226 2.657 30 40 AFEB C=CCCc1ccccc1F 71795133 GCPJACQYVLSKFJ-UHFFFAOYSA-N 150.196 2.944 30 40 AFEB Cc1ccc([C@H](C)S)cc1 26515462 HJIFXYFQYXBEGK-QMMMGPOBSA-N 152.262 2.986 30 40 AFEB COc1ccccc1C[C@H](C)S 37735039 ULAATGSCZLBFOX-QMMMGPOBSA-N 182.288 2.556 30 40 AFEB C=C(C)Cc1ccc(OC(C)=O)cc1 85650720 UOKVZVXDRFNRPJ-UHFFFAOYSA-N 190.242 2.731 30 40 AFEB C=C[C@H](N)c1ccc(Cl)cc1 83119923 BAXCOGNBMXIYCR-VIFPVBQESA-N 167.639 2.526 30 40 AFEB CCCCCCCC(=O)CC(C)=O 104361701 PZMFITAWSPYPDV-UHFFFAOYSA-N 184.279 2.895 30 40 AFEB C=C(Cl)Cc1cc(F)ccc1C#N 1848444281 VYIRCDDLCAQPLU-UHFFFAOYSA-N 195.624 2.992 30 40 AFEB N#CCCCOc1cc(F)ccc1F 70819971 XMYWWZPVITUKMJ-UHFFFAOYSA-N 197.184 2.647 30 40 AFEB CC[C@@](C)(C#N)N=N[C@](C)(C#N)CC 257350905 AVTLBBWTUPQRAY-UWVGGRQHSA-N 192.266 2.823 30 40 AFEB N#Cc1cc(Cl)cc(Cl)c1O 2581334 ZTQVCIUXSLXAPV-UHFFFAOYSA-N 188.013 2.571 30 40 AFEB CCC[S@+](C)Cc1ccccc1 4666842 UUDYANGLQXIKEH-GFCCVEGCSA-N 181.324 2.845 30 40 AFEB C=C[C@H](C)C/C=C\C 83333240 QIWJMWAOAINRPL-HORMHSFOSA-N 110.200 2.775 30 40 AFEB CCCCn1c(C#N)ccc1CC 226022171 JVTLDCOHALHGKM-UHFFFAOYSA-N 176.263 2.722 30 40 AFEB C=C[C@@]1(O)CCC12CCCCC2 694454886 UQTQXSXFKBSDJV-LLVKDONJSA-N 166.264 2.648 30 40 AFEB CC#CC1CCCCC1 2390302 IWDWSCMNLSLHKQ-UHFFFAOYSA-N 122.211 2.590 30 40 AFEB CC(C)(C)c1ccc([C@@H](N)C#N)cc1 20175321 SMXMZBBGTKLYTE-NSHDSACASA-N 188.274 2.507 30 40 AFEB Cc1cc(CCS)ccc1F 57935687 KMKFRQVXJHOBGX-UHFFFAOYSA-N 170.252 2.606 30 40 AFEB C#Cc1cccc2c1CCCC2 62605390 RCQZSXQFCBGPGL-UHFFFAOYSA-N 156.228 2.547 30 40 AFEB in-vitro C[C@]12CC[C@H](C/C1=N/O)[C@@]2(C)CC#N 100099530 FGPNWCOUEXKKAK-HYKXWYLMSA-N 192.262 2.557 30 40 AFEB CC1(C)[C@H]2C=CC(=O)[C@]1(C)CC2 4266947 ZSZFKHLQKIUVGD-KWQFWETISA-N 164.248 2.568 30 40 AFEB CCO/C(C)=N/c1ccccc1 37628602 KOCKILNMGAJMNX-PKNBQFBNSA-N 163.220 2.773 30 40 AFEB CC1(C)/C(=N\O)[C@]2(C)CC[C@@H]1C2 100284386 POYGWXWGOBEMAT-KWXYYWJASA-N 167.252 2.663 30 40 AFEB CCC1=C(C)C[C@@H](C)CC1=O 5523283 HOWVKJXTFWYJAF-SSDOTTSWSA-N 152.237 2.712 30 40 AFEB N#CC1(c2c(F)cccc2F)CC1 34425084 VWCYMDYNOWSWEG-UHFFFAOYSA-N 179.169 2.520 30 40 AFEB COc1cc(C)c(Cl)cc1C#N 36199004 VUTBKEJPIIWZRM-UHFFFAOYSA-N 181.622 2.529 30 40 AFEB CCCCCCCCCCNC=O 59498924 ZNCRMMYZWDNTCE-UHFFFAOYSA-N 185.311 2.873 30 40 AFEB C=C[C@H]1Cc2ccccc21 68568766 OOVQLEHBRDIXDZ-QMMMGPOBSA-N 130.190 2.512 30 40 AFEB C=CC[C@H](O)c1ccc(OCC)cc1 83137687 PYWJPXGNOHPSNO-LBPRGKRZSA-N 192.258 2.695 30 40 AFEB CCCC#C[C@@](C)(O)c1ccccc1 5417329 RFRLTGPAKXPPTG-CYBMUJFWSA-N 188.270 2.698 30 40 AFEB N#CCCc1c(F)cccc1Cl 44388040 RFRIAUVPCSRKFU-UHFFFAOYSA-N 183.613 2.935 30 40 AFEB CC(C)C#C/C=C\C(C)C 104186268 FGLNIYXXYPEICN-ALCCZGGFSA-N 136.238 2.858 30 40 AFEB CC1=C/C(=N\Cl)C=C/C1=N\Cl 104224381 KLPNKFWJFUJVNH-NAKBGQTNSA-N 189.045 2.692 30 40 AFEB CC(C)(C)C(=O)c1cccc(C#N)c1 2514225 MQRPHEGPMUGXGU-UHFFFAOYSA-N 187.242 2.787 30 40 AFEB C#CCN[C@@H](C)c1ccccc1Cl 19875450 ZWJHIVHEGFFUCO-VIFPVBQESA-N 193.677 2.624 30 40 AFEB C=C(c1ccccc1)[C@@H]1CCCCN1 72208030 QZWCDANREZAIEK-ZDUSSCGKSA-N 187.286 2.842 30 40 AFEB N#Cc1cscc1C(F)(F)F 82398559 RIXLXSRSDBGLDC-UHFFFAOYSA-N 177.150 2.639 30 40 AFEB N#Cc1cnccc1Nc1ccccc1 259735538 OGEXCOXQEBSURH-UHFFFAOYSA-N 195.225 2.697 30 40 AFEB CC(C)(C)C(=O)C#Cc1ccccc1 1723674 QXGIWMOPVOXYCX-UHFFFAOYSA-N 186.254 2.653 30 40 AFEB c1ccc2cc([C@@H]3CO3)ccc2c1 2035108 LAGFFQGUWPDQNH-LBPRGKRZSA-N 170.211 2.911 30 40 AFEB Cc1cc(C(C)(C)C)ncc1C#N 169171947 AALSACTXRRHVGH-UHFFFAOYSA-N 174.247 2.559 30 40 AFEB C/C(=N\O)c1ccc(C)cc1C 331276 RSSGOWVBFSISJN-PKNBQFBNSA-N 163.220 2.502 30 40 AFEB C=C[C@@H]1CC[C@H](C=C)O[C@@H]1C 4582687 MZKLBPGOWLRPRG-BBBLOLIVSA-N 152.237 2.542 30 40 AFEB C[C@H](C#N)CC(=O)c1ccccc1F 33426689 GYJSPMDSBJGVMD-QMMMGPOBSA-N 191.205 2.558 30 40 AFEB in-vitro C=C1C(=O)[C@H]2CC[C@@H]1c1ccccc12 45027979 PDSSEWNZKWZIIL-CABZTGNLSA-N 184.238 2.787 30 40 AFEB N#C[C@H]1CCCCN1c1ccccc1 95093079 HGRUZNGXEJJQCQ-GFCCVEGCSA-N 186.258 2.569 30 40 AFEB C#Cc1ccnc2ccc(Cl)cc12 685937868 XWNINELXOCCMJM-UHFFFAOYSA-N 187.629 2.870 30 40 AFEB CCCCCCCSC(=N)N 2043237 HCNAJTACWLAWAR-UHFFFAOYSA-N 174.313 2.583 30 40 AFEB CCCCCCC/C=C/CO 2560469 QOPYYRPCXHTOQZ-CMDGGOBGSA-N 156.269 2.895 30 40 AFEB endogenous,in-man N#CCC(=O)c1c(F)cccc1Cl 16159894 VABHMTVOJXTKAU-UHFFFAOYSA-N 197.596 2.575 30 40 AFEB CC(C)(C)/C(=N/O)c1ccccc1 17379586 JYIYPKOJFKMEKS-ZRDIBKRKSA-N 177.247 2.911 30 40 AFEB Cc1[nH]c2ccccc2c1CCC=O 75577808 WTLVNHYUIHOQEP-UHFFFAOYSA-N 187.242 2.608 30 40 AFEB O/N=C1\CCCc2ccc(Cl)cc21 13138503 KNWZLQDFUWEVLX-ZRDIBKRKSA-N 195.649 2.855 30 40 AFEB CCC/N=C(\C)c1ccccc1O 104169965 YVFXJXHNKBAXQW-FMIVXFBMSA-N 177.247 2.611 30 40 AFEB N#C[C@H]1CCC2(C1)SCCCS2 217905134 CYEQCMMSBYHQNS-QMMMGPOBSA-N 199.344 2.876 30 40 AFEB C#CC1(C)CCCCC1 60247591 PUGBFDBWJLOUMK-UHFFFAOYSA-N 122.211 2.590 30 40 AFEB N#CCCc1cccc(OC(F)F)c1 78406369 BFINRDBXSRMQOT-UHFFFAOYSA-N 197.184 2.744 30 40 AFEB CC(C)(COCCC#N)C(F)(F)F 1083809757 DECILODSHZFFQC-UHFFFAOYSA-N 195.184 2.505 30 40 AFEB c1ccc(NN=C2CCCCC2)nc1 5391134 LMWJFGMZQSQWBD-UHFFFAOYSA-N 189.262 2.814 30 40 AFEB C=CCCc1ccc(OC)c(F)c1 43505124 HEDVLBNUCYLUNM-UHFFFAOYSA-N 180.222 2.953 30 40 AFEB C/C(=N\O)c1ccc(C)c(C)c1 12484471 OXZFANMLYZGRGL-PKNBQFBNSA-N 163.220 2.502 30 40 AFEB N#CCCc1cccc(Cl)c1 36203748 SIVZCEQMVXDAIM-UHFFFAOYSA-N 165.623 2.796 30 40 AFEB in-vitro N#Cc1ccc(Oc2ccccc2)cn1 59961066 UQLUIDMQSVTQBW-UHFFFAOYSA-N 196.209 2.746 30 40 AFEB C=C1C(C)(C)[C@H]2CC[C@@]1(C=O)C2 238227379 CDILQNOUQJFBSY-ONGXEEELSA-N 164.248 2.568 30 40 AFEB C[C@@]12CC[C@@H](C/C1=N/O)[C@@]2(C)CC#N 100746587 FGPNWCOUEXKKAK-GZGNWAKTSA-N 192.262 2.557 30 40 AFEB C/C(=N/O)[C@@H]1C[C@H]1c1ccc(C)cc1 575423684 QNNCZMJDLOXNPI-UONHYXGFSA-N 189.258 2.949 30 40 AFEB C=CC[C@]1(C#N)C[C@@H]2C=C[C@H]1C2 4921483 NIIOXSCKCHMHFA-OUAUKWLOSA-N 159.232 2.668 30 40 AFEB Cc1c(F)cccc1CCS 95729311 HULMPQMTQYFOBC-UHFFFAOYSA-N 170.252 2.606 30 40 AFEB CCCc1ccc(C#N)n1C(C)C 226026001 YKUGMXZMGUWUTJ-UHFFFAOYSA-N 176.263 2.893 30 40 AFEB C=C(C(F)(F)F)C(F)(F)F 2382398 QMIWYOZFFSLIAK-UHFFFAOYSA-N 164.048 2.667 30 40 AFEB C=CC[C@@H](O)c1ccc(F)c(F)c1 42394679 BGXQUUVFJPLFET-SNVBAGLBSA-N 184.185 2.574 30 40 AFEB Cc1ccc(-c2ccccc2)c(C#N)n1 71256495 FHGUTTYNYVEDNE-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB C=C(C)[C@@H]1CC=C(C)/C(=N/O)C1 100061201 JOAADLZWSUDMHZ-HNLKAFMCSA-N 165.236 2.749 30 40 AFEB C=C(CC)CC(C)C 2600003 TVBQWTDYXVGWJL-UHFFFAOYSA-N 112.216 2.999 30 40 AFEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C=O 6031091 AUABNXZOGNPUSY-VWYCJHECSA-N 168.280 2.894 30 40 AFEB CC[C@@H](C)Oc1ccc(C#N)cc1 20217329 IYVGOEZASWQQOB-SECBINFHSA-N 175.231 2.736 30 40 AFEB in-vitro CC[C@@H]1CCCC[C@@H]1C#N 82657722 HEIKYFRQSGQYMF-RKDXNWHRSA-N 137.226 2.726 30 40 AFEB C=CC[C@@H](O)c1ccc(OC)c(C)c1 83137542 UKNBBJXZUYLKIU-LLVKDONJSA-N 192.258 2.613 30 40 AFEB Cc1cc(F)ccc1OCCCC#N 95734120 UEZZBIHKAVIURO-UHFFFAOYSA-N 193.221 2.817 30 40 AFEB C=CC[C@@H]1Cc2ccccc2[C@@H](C)N1 19905398 BQGFHMSIUNANNJ-ZYHUDNBSSA-N 187.286 2.838 30 40 AFEB N#CCCCOCCc1ccccc1 34958265 JXEANTJARTVYBO-UHFFFAOYSA-N 189.258 2.549 30 40 AFEB in-vitro N#CCc1cccc2sccc12 89195329 FJJKASWYLULLDH-UHFFFAOYSA-N 173.240 2.967 30 40 AFEB C=CC[C@H](O)c1cccc(C)c1 21997065 LUJZDTFPEDVIGN-NSHDSACASA-N 162.232 2.605 30 40 AFEB C=C(C)c1ccc(Cl)nc1 37594072 QZBFXTKTUZYMRW-UHFFFAOYSA-N 153.612 2.768 30 40 AFEB in-vitro CC[C@H](C#N)C(=O)c1sccc1C 36915929 OPRYCDTXDZOLAL-MRVPVSSYSA-N 193.271 2.789 30 40 AFEB C=C(C)C(=O)c1ccc(F)cc1F 71498983 SWJNTRFLKZKBNL-UHFFFAOYSA-N 182.169 2.724 30 40 AFEB C=CC[C@@H](C)/C=C\C 83333160 ITKKJSFRRSLPHX-GRKOMRHMSA-N 110.200 2.775 30 40 AFEB N#CC[C@@H]1C[C@@H]1c1ccccc1 95093978 PIGHKMGUJVDMEM-GHMZBOCLSA-N 157.216 2.704 30 40 AFEB N#Cc1cc(Cl)ccc1S 52856082 RAJVMVYZMSFNIC-UHFFFAOYSA-N 169.636 2.500 30 40 AFEB C=CC[C@@H](C)C(=O)OC(C)(C)C 98209840 UDIGCKZNGWGYKX-MRVPVSSYSA-N 170.252 2.540 30 40 AFEB in-vitro CC1=CC[C@H]2C[C@H](C1=O)C2(C)C 101037694 KRNKACQVQHVZAH-DTWKUNHWSA-N 164.248 2.568 30 40 AFEB N#Cc1cc(F)cc2c(Cl)c[nH]c12 238615005 XHCMYQKKLJWEMT-UHFFFAOYSA-N 194.596 2.832 30 40 AFEB C=Nc1ccc(C)c(N=C)c1 1593828 KWGIVCSMLQWDTK-UHFFFAOYSA-N 146.193 2.659 30 40 AFEB N#Cc1ccncc1-c1ccccc1F 35975886 XOFNFANGRPSNFB-UHFFFAOYSA-N 198.200 2.759 30 40 AFEB CCO/C=C/C(=O)c1ccc(C)cc1 82545907 XTRCYNNJFNAZHA-CMDGGOBGSA-N 190.242 2.728 30 40 AFEB Cc1cccc(/N=C/c2ccccn2)n1 102809697 HISAECYBTFBPNG-NTEUORMPSA-N 197.241 2.536 30 40 AFEB CC1(C)[C@]2(CC#N)CC[C@]1(C)C(=O)C2 103611313 JAHSGGPUSOPLAQ-NEPJUHHUSA-N 191.274 2.686 30 40 AFEB Cc1cccc([C@H](C#N)C(=O)C2CC2)c1 49811975 QAGRMNYUWYDLFH-LBPRGKRZSA-N 199.253 2.581 30 40 AFEB Cc1cc(C#N)c(C)n1CC(C)C 217935460 UCQIENATMSYSGT-UHFFFAOYSA-N 176.263 2.633 30 40 AFEB N#CC1(Cc2cc(F)ccc2F)CC1 259105384 KFDPTIUJKGIMRZ-UHFFFAOYSA-N 193.196 2.811 30 40 AFEB CN(C)/C=N/c1ccc(Cl)cc1 17994715 ZPTXBCJETBDOAT-YRNVUSSQSA-N 182.654 2.561 30 40 AFEB N#CCCN1CCC[C@H]2CCCC[C@@H]21 35159942 NNZUNUKJWGUGKW-NEPJUHHUSA-N 192.306 2.555 30 40 AFEB C=CCCc1cccc(C=O)c1 39060508 SPSGCPQLOUNVMU-UHFFFAOYSA-N 160.216 2.618 30 40 AFEB N#CCCSc1ccccc1F 2150344 WZFJCXSDORHWOA-UHFFFAOYSA-N 181.235 2.831 30 40 AFEB in-vitro C=C(Cl)CCCCC(=O)OCC 4975411 APXFUPFGRUFLGP-UHFFFAOYSA-N 190.670 2.862 30 40 AFEB FC(F)(F)C#Cc1ccccc1 54965064 IOPDYTCCKSYLJG-UHFFFAOYSA-N 170.133 2.600 30 40 AFEB CCOC[C@@H](C#N)C1CCCCC1 96526842 YQQHYVBKMCCQJD-LLVKDONJSA-N 181.279 2.743 30 40 AFEB FC(F)(F)c1ccc([C@@H]2CO2)cc1 19518145 KGAKWTQCQUVXEF-QMMMGPOBSA-N 188.148 2.777 30 40 AFEB in-vitro SCCc1ccc(Cl)cc1 38350407 KNYGFXLKCJPSBA-UHFFFAOYSA-N 172.680 2.812 30 40 AFEB COc1cc(Cl)c(C)cc1CC#N 84914380 BMSUKJRFVMOTAE-UHFFFAOYSA-N 195.649 2.723 30 40 AFEB [N-]=[N+]=Nc1ccc(O)c(Cl)c1 225769747 WOPZNFHOHPATGI-UHFFFAOYSA-N 169.571 2.987 30 40 AFEB CC(C)(C)C1CCC2(CC1)CO2 1705098 MTVKBMPEWYZOIM-UHFFFAOYSA-N 168.280 2.992 30 40 AFEB in-vitro Cc1cccc([C@@H](C#N)C(=O)C2CC2)c1 49811974 QAGRMNYUWYDLFH-GFCCVEGCSA-N 199.253 2.581 30 40 AFEB CCCCCCCC(=N)OC 97978859 KDRRLFSYTILGHK-UHFFFAOYSA-N 157.257 2.971 30 40 AFEB in-vitro Cc1nn([C@H](C)CC#N)c(C)c1Cl 12395751 WBXFTHQHGTWECS-ZCFIWIBFSA-N 197.669 2.628 30 40 AFEB CCCCC#CC1(O)CCCCC1 21990255 UJYZRMROGXVXFD-UHFFFAOYSA-N 180.291 2.875 30 40 AFEB CCCCNc1cccc(F)c1C#N 35134927 XYDFAGOLUKPMBD-UHFFFAOYSA-N 192.237 2.909 30 40 AFEB CC(=O)/C=C\c1cccc(Cl)c1 71789901 VWEPXSRBBXPYSM-WAYWQWQTSA-N 180.634 2.942 30 40 AFEB N#Cc1ccc([C@H]2CCCC(=O)C2)cc1 2514130 YERDBWDYWNZYDJ-LBPRGKRZSA-N 199.253 2.785 30 40 AFEB C=C(Cl)CC(C)(C)C(=O)OCC 22054492 QVPAHMHJYDYAOS-UHFFFAOYSA-N 190.670 2.718 30 40 AFEB in-vitro N#Cc1ccc2cnc(Cl)cc2c1 95704932 WVJVFQMWNDYFRD-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB C=C[C@@]1(OC)C[C@H]2C=C[C@H]3C=C[C@H]1[C@@H]32 45070807 BKQBARZJSFPMTA-FPYNETTCSA-N 188.270 2.566 30 40 AFEB C[C@H](C#N)C(=O)c1cccc(Cl)c1 36631436 XPNZQANABTWVET-SSDOTTSWSA-N 193.633 2.682 30 40 AFEB N#Cc1cc([N+](=O)[O-])cc2ccccc12 96524031 XEKYKQMZVDPEBX-UHFFFAOYSA-N 198.181 2.620 30 40 AFEB CCCCCCC[C@H]1CCC[C@@H]1NN 104556314 OSYCDWVVUASXFX-RYUDHWBXSA-N 198.354 2.979 30 40 AFEB N#Cc1ccccc1N=[N+]=[N-] 16926784 NQFPTNJYJWFZIR-UHFFFAOYSA-N 144.137 2.500 30 40 AFEB in-vitro N#Cc1c(Cl)[nH]c2ccccc12 38523266 TWGXDANYSJKXEW-UHFFFAOYSA-N 176.606 2.693 30 40 AFEB O=C[C@@H]1C[C@H]1c1ccccc1Cl 75422244 AVPGUMBHRUQWET-IONNQARKSA-N 180.634 2.642 30 40 AFEB Cc1cccc(Cl)c1CC#N 96300463 QTJQWPCJVQWLHS-UHFFFAOYSA-N 165.623 2.715 30 40 AFEB CN(C)/N=C1/C[C@H]2CC[C@@]1(C)C2(C)C 100257461 WWWRFMZVFNRLOC-SQLGNLQMSA-N 194.322 2.750 30 40 AFEB C=C[C@@H](N)c1cccc(Cl)c1 83119906 SOPUHYOEFODYNT-SECBINFHSA-N 167.639 2.526 30 40 AFEB CC(C)(C)C#Cc1ccc(C=O)cc1 2513931 CXWJEINBKJSZPU-UHFFFAOYSA-N 186.254 2.897 30 40 AFEB CC/C(=N\O)c1ccc(C)cc1 4293952 KJRGLBSIKSRFMS-ZHACJKMWSA-N 163.220 2.583 30 40 AFEB C#CCCCCCCCN(C)C 5524861 DNROJSCRPWVFSA-UHFFFAOYSA-N 167.296 2.522 30 40 AFEB CCCCC(=O)/C=C/CN(CC)CC 6273161 OHOBZWOOJZOGKC-CSKARUKUSA-N 197.322 2.644 30 40 AFEB CC(C)[C@@H](C=O)c1ccc(F)cc1 32007414 QZUYOLXSBQPTQE-LLVKDONJSA-N 180.222 2.764 30 40 AFEB in-vitro CC/C(C[C@@H](C)CC)=N/O 100112962 CBVWMGCJNPPAAR-RDONPILCSA-N 143.230 2.663 30 40 AFEB C=C(C)Cc1ccccc1C(=O)O 2579556 QUNRQXGPRIHLSA-UHFFFAOYSA-N 176.215 2.503 30 40 AFEB C[C@H]1CCCC(C)(C)[C@@H]1C=O 6037491 MPLGIGIOVUTMJA-DTWKUNHWSA-N 154.253 2.648 30 40 AFEB C=C1CC[N+]2(CC(C)C)CCC[C@H]12 1748940 RRYTXTXVEOAGSS-PZORYLMUSA-N 180.315 2.582 30 40 AFEB C=CCc1cccc(Cl)c1O 1576885 UPEBXJHGPMUFKU-UHFFFAOYSA-N 168.623 2.774 30 40 AFEB C=C(C)Cc1ccc(OC)cc1OC 43208789 YCQDXMREHCOLOK-UHFFFAOYSA-N 192.258 2.822 30 40 AFEB N#Cc1ccc(-c2ccccn2)s1 71873577 DJSZPAKKPMVLRU-UHFFFAOYSA-N 186.239 2.682 30 40 AFEB C/C=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C 4266220 SKKCFBLYKSFIAM-OWHYIGKESA-N 178.275 2.958 30 40 AFEB Cc1ccccc1C1(C#N)CCC1 34940465 JKJIAVWVTFWKPR-UHFFFAOYSA-N 171.243 2.940 30 40 AFEB CCC[C@@H](C#N)C(=O)c1ccsc1 86314329 RBKAHDVCLGWJML-QMMMGPOBSA-N 193.271 2.871 30 40 AFEB CC(C)=C/C=N/C(C)(C)C 2511784 HIHMHYBKULSPML-JXMROGBWSA-N 139.242 2.822 30 40 AFEB C=C(C)[C@H]1CC[C@H](C)[C@@H](OC(C)=O)C1 4521482 TUSIZTVSUSBSQI-DLOVCJGASA-N 196.290 2.930 30 40 AFEB endogenous,in-man [O-]/[N+](=C\c1ccccc1)c1ccccc1 70463508 ZEAUJQWDPKRESH-KAMYIIQDSA-N 197.237 2.948 30 40 AFEB in-vitro N#Cc1ccc2ccsc2c1 71261341 GRNONARPFXAEBM-UHFFFAOYSA-N 159.213 2.773 30 40 AFEB CC1=Nc2ccccc2[C@]1(C)C#N 3847676 JEJFALJGJACQOL-LLVKDONJSA-N 170.215 2.574 30 40 AFEB C=CC[C@H](C=C)NC(=O)OC(C)(C)C 39091208 XBHZTCUXADCIBI-VIFPVBQESA-N 197.278 2.642 30 40 AFEB N#Cc1ccc2cccc([N+](=O)[O-])c2c1 71256594 XUTQMQLDLOCRRS-UHFFFAOYSA-N 198.181 2.620 30 40 AFEB N#Cc1ccc(C2CC2)c2cccnc12 1857793592 WDUNRAFXKALMNA-UHFFFAOYSA-N 194.237 2.984 30 40 AFEB C#C[C@H](C[C@@H](C)CC(C)(C)C)NC 1693465 ADWZMUVGRLHOTD-GHMZBOCLSA-N 181.323 2.670 30 40 AFEB CO[C@@H](C#N)c1ccccc1Cl 78903795 XCZZVTNTIRSPFT-VIFPVBQESA-N 181.622 2.551 30 40 AFEB in-vitro C[C@@H](C/C=N/O)CC(C)(C)C 91690423 FHWPLZDGTGCULC-QMEHYBMDSA-N 157.257 2.909 30 40 AFEB in-vitro C=CC[C@H]1C=C(C=C)C[C@H](CC=C)N1 2597423 KBXHPBIUZZCCJG-STQMWFEESA-N 189.302 2.982 30 40 AFEB C/C(=N/O)[C@H]1C[C@@H]1c1ccccc1 143135879 NIHVGWBWZROMQR-HPPFBBELSA-N 175.231 2.640 30 40 AFEB Cc1cc(N=[N+]=[N-])ccc1O 149971854 VSFKLALODCQWBZ-UHFFFAOYSA-N 149.153 2.642 30 40 AFEB CC1=CC[C@@H](C(C)C)CC1=O 12153090 WPGPCDVQHXOMQP-SECBINFHSA-N 152.237 2.568 30 40 AFEB endogenous,in-man CC1(C)/C(=N/O)[C@@]2(C)CC[C@@H]1C2 101922174 POYGWXWGOBEMAT-SMXKXMKRSA-N 167.252 2.663 30 40 AFEB C=C1CC[N+]2(CCCC)CCC[C@H]12 1752846 IKQDLABLZKCHCM-PZORYLMUSA-N 180.315 2.726 30 40 AFEB C=C(C)Cc1ccccc1C#N 2567498 GBDRLTMHKWOQSX-UHFFFAOYSA-N 157.216 2.677 30 40 AFEB Fc1ccc(N=C(S)S)cc1 6535880 NESJBMWMWJLKGI-UHFFFAOYSA-N 187.264 2.673 30 40 AFEB N#CCc1c[nH]c2ccc(Cl)cc12 16697555 UHFZUNGNGGEESB-UHFFFAOYSA-N 190.633 2.887 30 40 AFEB in-vitro COc1ccc2c(c1)C(CC#N)=CCC2 22062264 MGJHVZKRAOYORH-UHFFFAOYSA-N 199.253 2.938 30 40 AFEB in-vitro C/C=C/C(=O)C1=CCCCC1 37625784 HGKVDALQZGEOJH-QHHAFSJGSA-N 150.221 2.632 30 40 AFEB C=CC[C@@H](C)CCC 2528333 BFGOGLKYJXQPJZ-MRVPVSSYSA-N 112.216 2.999 30 40 AFEB C=C[C@@H]1Cc2ccccc21 68568765 OOVQLEHBRDIXDZ-MRVPVSSYSA-N 130.190 2.512 30 40 AFEB C=C(C)Cc1cc(C)ccc1O 1646475 IOSZRTVLGSOHFC-UHFFFAOYSA-N 162.232 2.819 30 40 AFEB C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(C)=O 12405038 HLHIVJRLODSUCI-USWWRNFRSA-N 196.290 2.930 30 40 AFEB biogenic,in-vitro [N-]=[N+]=Nc1cccc2c1OC(F)(F)O2 36420432 PPBBCTOZQOFWJJ-UHFFFAOYSA-N 199.116 2.950 30 40 AFEB C=C(C)Cc1ccc(OC)c(OC)c1 43208802 QDCDCYYXQXNULF-UHFFFAOYSA-N 192.258 2.822 30 40 AFEB C=CC[C@H](O)c1ccc(OC)c(C)c1 83137545 UKNBBJXZUYLKIU-NSHDSACASA-N 192.258 2.613 30 40 AFEB C/C(Cl)=C1/C(=O)C[C@H]2[C@H]1C2(C)C 107125213 PIVAXPHVDXAIDO-OADPYUNPSA-N 184.666 2.744 30 40 AFEB N#C[C@@H]1CCC2(C1)SCCCS2 217905071 CYEQCMMSBYHQNS-MRVPVSSYSA-N 199.344 2.876 30 40 AFEB C#Cc1cc(C)nc2ccc(OC)cc12 685936856 AWDNRYDWGCBIAD-UHFFFAOYSA-N 197.237 2.533 30 40 AFEB CC[C@]1(C)O[C@@]1(OC)c1ccccc1 1655967 XLTHKFYJDGVMQG-RYUDHWBXSA-N 192.258 2.685 30 40 AFEB Cc1ccc([C@H](C)S)o1 34957576 ZOUXDKYOIXIZSX-LURJTMIESA-N 142.223 2.579 30 40 AFEB C=C(/C=C\OCC)C(F)(F)F 199888928 GBDJZMNUWNFRIF-PLNGDYQASA-N 166.142 2.655 30 40 AFEB CCC1=C(C)C[C@H](C)CC1=O 4416596 HOWVKJXTFWYJAF-ZETCQYMHSA-N 152.237 2.712 30 40 AFEB CC[C@@H](C#N)[C@H]1C=CCCC1 5080612 SSGJUMZBGPZEFP-UWVGGRQHSA-N 149.237 2.892 30 40 AFEB CCC(=O)[C@@H](C#N)c1cccc(C)c1 49806164 NVRFEOYNZOHKPC-NSHDSACASA-N 187.242 2.581 30 40 AFEB C/C=C/C(=O)c1ccc(C)cc1 100198659 MBUPPCVGQPATEI-ONEGZZNKSA-N 160.216 2.754 30 40 AFEB CCCCC(=O)c1ccccc1C#N 146937099 KOCQQHNRFHEVLD-UHFFFAOYSA-N 187.242 2.931 30 40 AFEB C=C(C)Cc1ccc(F)c(OC)c1 43502467 BTIPDRNOKGSMTO-UHFFFAOYSA-N 180.222 2.953 30 40 AFEB C/C=C/C(=O)c1cccc(F)c1F 232561913 MYHSDEXEIZHVRD-DUXPYHPUSA-N 182.169 2.724 30 40 AFEB C=C1/C(=N/OC)C[C@@H]2C[C@H]1C2(C)C 4834755 UFNUJHYLENNBLC-SVVCOPCHSA-N 179.263 2.611 30 40 AFEB CC[C@@]1(C)O[C@]1(OC)c1ccccc1 1655966 XLTHKFYJDGVMQG-VXGBXAGGSA-N 192.258 2.685 30 40 AFEB CCCC(=O)c1ccc(F)c(C#N)c1 307719932 NXGUBJCENNCWDV-UHFFFAOYSA-N 191.205 2.680 30 40 AFEB C=CCc1ccc2cccnc2c1O 5260692 QDPZZFJBSANDES-UHFFFAOYSA-N 185.226 2.669 30 40 AFEB CC(C)Cc1ccc([C@H]2CO2)cc1 22169303 NONURYQTOBJCHB-GFCCVEGCSA-N 176.259 2.956 30 40 AFEB in-vitro FC(F)(F)c1ccccc1[C@@H]1CO1 22209964 OHLNNWAJIJAXDX-QMMMGPOBSA-N 188.148 2.777 30 40 AFEB in-vitro CCCCCCCCN1CCOCC1 59663541 NMLNNXGEQCSYGQ-UHFFFAOYSA-N 199.338 2.679 30 40 AFEB C=C(C)CC[C@H](C(=O)O)C(C)C 83261957 NVOBEWKGWWJTOA-VIFPVBQESA-N 170.252 2.700 30 40 AFEB CC1=C[C@@H](C)[C@H](/C=N/O)[C@@H](C)C1 4587586 FWRLPSXGBMUNQR-BXKZXQHXSA-N 167.252 2.685 30 40 AFEB Cc1n[nH]c(C)c1/N=C/c1ccccc1 408975246 LDQQGPMNVQHUMO-MDWZMJQESA-N 199.257 2.777 30 40 AFEB C=C1CCOCC12[C@@H]1C=C[C@@H]2CC1 101037485 QFEDJFMCGYEPKS-GHMZBOCLSA-N 176.259 2.545 30 40 AFEB O=CCCCCc1ccccc1 44082642 FINOPSACFXSAKB-UHFFFAOYSA-N 162.232 2.598 30 40 AFEB in-vitro N#Cc1c(F)cccc1OC1CCC1 86476964 PILWVZOZLZLPSL-UHFFFAOYSA-N 191.205 2.629 30 40 AFEB Cc1cc(F)ccc1CCS 95729333 WCTPUGPDDJLZQY-UHFFFAOYSA-N 170.252 2.606 30 40 AFEB CC1=CC[C@@H](C[C@@H]2CO2)C1(C)C 1560958 HLKYPQHLEHAELC-VHSXEESVSA-N 166.264 2.768 30 40 AFEB C=C[C@@H](C)C1([C@H](C)C=C)CCCN1 12284801 YDPYYBBFZHBWCS-GHMZBOCLSA-N 179.307 2.753 30 40 AFEB C[C@@H]1C[C@H](C#N)CC(C)(C)C1 37245511 CVBCTLYWLHEJQQ-BDAKNGLRSA-N 151.253 2.972 30 40 AFEB in-vitro N#Cc1ccc(-c2ccsc2)o1 1888914359 TUOSVHJOYYPECH-UHFFFAOYSA-N 175.212 2.880 30 40 AFEB C=CCc1ccc(F)cc1F 71795252 UOJLVZAZFAUJGI-UHFFFAOYSA-N 154.159 2.693 30 40 AFEB N#Cc1nccc2c(Cl)cccc12 82766636 CEZFJHXSHFEQRG-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB Cc1ccc(C)c(N[C@H](C)C#N)c1 47826229 MFCZQRVUWZNNRI-SNVBAGLBSA-N 174.247 2.627 30 40 AFEB COc1ccc(OC)c([C@H](C)S)c1 20476550 FOQLZZOXMWEGGH-ZETCQYMHSA-N 198.287 2.695 30 40 AFEB CCCOc1ccc([C@H]2CO2)cc1 22217282 KASRYPNMMHJXPJ-LLVKDONJSA-N 178.231 2.547 30 40 AFEB C[C@H](S)c1cccc(F)c1 34957573 HLAOXHLGUGSEPH-LURJTMIESA-N 156.225 2.817 30 40 AFEB C=CCc1ccc(C)cc1F 71795220 ASGGYJKROBUNRI-UHFFFAOYSA-N 150.196 2.863 30 40 AFEB CCC[C@@H]1CCC(=O)/C(=C\N(C)C)C1 82545869 XFMCXDVTHSSDHZ-QLWWJYNRSA-N 195.306 2.601 30 40 AFEB CCCCCCCCNC(=O)CC 1676582 RCNSZOSXOKUSCL-UHFFFAOYSA-N 185.311 2.873 30 40 AFEB CC(/C=C\c1ccccc1)=N\O 31335212 OGVPVEBIPIJKEJ-NSXXKTIASA-N 161.204 2.550 30 40 AFEB CC1(C)CC2(C=O)CCC1CC2 575423930 UOFLIZOBVQXXRW-UHFFFAOYSA-N 166.264 2.792 30 40 AFEB CC(=O)/C=C/c1cc(F)ccc1F 1394936 FSJFTIKWMINGNS-NSCUHMNNSA-N 182.169 2.567 30 40 AFEB C(=N/Nc1ccccc1)\c1ccco1 4949546 GGOUAWDZZIQPLT-FMIVXFBMSA-N 186.214 2.726 30 40 AFEB CC1(C)C[C@@]2(C)C[C@@H]1C/C2=N\O 18038495 IDTJZQDNQDVVPG-PFBCTZJRSA-N 167.252 2.663 30 40 AFEB C#C[C@@H](N(C)C)C(C)(C)CCCC 31613476 WCBDMDRUNWLPET-LLVKDONJSA-N 181.323 2.766 30 40 AFEB Fc1ccc(C#CC2CC2)cc1F 95631855 JBBSRKUVMOLQDM-UHFFFAOYSA-N 178.181 2.726 30 40 AFEB CC(C)(C)N[C@@H](C#N)c1ccccc1 19987078 GIVHIYFKZQXZMH-NSHDSACASA-N 188.274 2.639 30 40 AFEB Cc1ccc(S[C@H](C)C#N)cc1 40161354 BXEFZEBQJZYJKZ-SECBINFHSA-N 177.272 2.999 30 40 AFEB C=CCCC(=O)c1ccccc1F 70593576 PZSDQSFUJAZWKW-UHFFFAOYSA-N 178.206 2.975 30 40 AFEB Cc1cc(C#N)c(C)n1C(C)C 82587579 QMIOBZGZFBUORQ-UHFFFAOYSA-N 162.236 2.558 30 40 AFEB CC[C@@]1(C)O[C@@]1(OC)c1ccccc1 1655968 XLTHKFYJDGVMQG-NEPJUHHUSA-N 192.258 2.685 30 40 AFEB Cc1cccc(CCC#N)c1C 36203728 VODYLZTYIBTABE-UHFFFAOYSA-N 159.232 2.760 30 40 AFEB C=C(C)CC#CC(C)(C)OCCC#N 5377670 XWFSIXHRJHVNEE-UHFFFAOYSA-N 191.274 2.665 30 40 AFEB C[C@@H]1C[C@@H](C#N)CC(C)(C)C1 37245515 CVBCTLYWLHEJQQ-RKDXNWHRSA-N 151.253 2.972 30 40 AFEB in-vitro Cc1cccc(C#N)c1OC(C)C 225286567 BBFZCYBCUSMCCP-UHFFFAOYSA-N 175.231 2.654 30 40 AFEB C=CCCc1ccc(Cl)nc1 43209560 XQBPLHQVIQZGFA-UHFFFAOYSA-N 167.639 2.854 30 40 AFEB CC1=C/C(=N/Cl)C=C/C1=N/Cl 17130185 KLPNKFWJFUJVNH-QZTBCQRESA-N 189.045 2.692 30 40 AFEB C[C@H](S)c1ccc(F)cc1F 34957595 RYHLVILIGZROGV-YFKPBYRVSA-N 174.215 2.956 30 40 AFEB C=CC[C@H](C)/C=C/C 2528319 ITKKJSFRRSLPHX-IVGLGHLBSA-N 110.200 2.775 30 40 AFEB Cc1ccc(-c2nc(C#N)co2)cc1 19723071 XYGXYSUCXLXIPF-UHFFFAOYSA-N 184.198 2.522 30 40 AFEB N#CC1(c2ccc(F)cc2F)CC1 75934297 XTNKVOWOTGGHEC-UHFFFAOYSA-N 179.169 2.520 30 40 AFEB C[C@H](c1ccccc1)n1ccc(C#N)c1 223722219 MLCCOSJJQREZCV-LLVKDONJSA-N 196.253 2.969 30 40 AFEB c1ccc(/N=C2\CCCCCN2)cc1 3133947 ILQXDAKQIIOZDZ-UHFFFAOYSA-N 188.274 2.880 30 40 AFEB Cc1ccc(NCCC#N)cc1C 3300894 GROVOTMEUUNEHM-UHFFFAOYSA-N 174.247 2.629 30 40 AFEB C=CC[n+]1ccc2ccccc2c1C 4853225 TWEUAYFHZFQXNT-UHFFFAOYSA-N 184.262 2.622 30 40 AFEB CC(C)Cc1ccc([C@@H]2CO2)cc1 22169301 NONURYQTOBJCHB-LBPRGKRZSA-N 176.259 2.956 30 40 AFEB in-vitro CCCOc1cc(C)cc(C)c1C#N 96526181 FKTXIXRDVAUNDU-UHFFFAOYSA-N 189.258 2.964 30 40 AFEB C=CCCC=C(C)C 2563375 KUFDSEQTHICIIF-UHFFFAOYSA-N 110.200 2.919 30 40 AFEB C/C(COc1ccc(Cl)cc1)=N\O 6668519 XITXOEYZWKFBHF-YRNVUSSQSA-N 199.637 2.569 30 40 AFEB C/C(Cl)=C1/C(=O)C[C@H]2[C@@H]1C2(C)C 16035983 PIVAXPHVDXAIDO-HBLDVERQSA-N 184.666 2.744 30 40 AFEB C=CC[C@@H](O)c1ccccc1CC 83141922 GYBRDUKJUNSQIR-GFCCVEGCSA-N 176.259 2.859 30 40 AFEB COc1c(Cl)ccc(CC#N)c1F 91252277 NXSFOSWMRVGGIA-UHFFFAOYSA-N 199.612 2.554 30 40 AFEB C=CCn1ccc2cccc(C#N)c21 1888875606 PXMGHZQQUMCMHP-UHFFFAOYSA-N 182.226 2.699 30 40 AFEB O=C(C#Cc1ccccc1)C1CCCC1 2245591 KJTRCWKWDPQMKX-UHFFFAOYSA-N 198.265 2.797 30 40 AFEB O/N=C/c1c[nH]c2c(Cl)cccc12 83302133 ZNWJZLYDASQYSZ-LFYBBSHMSA-N 194.621 2.629 30 40 AFEB C=C(Cl)CCCC1OCCCO1 95728617 OASQFLNOWUGMLU-UHFFFAOYSA-N 190.670 2.672 30 40 AFEB CC1(C)/C(=N/O)[C@]2(C)CC[C@@H]1C2 101922177 POYGWXWGOBEMAT-HSDIGJHZSA-N 167.252 2.663 30 40 AFEB CC(C)=C/C=N\C(C)(C)C 256652380 HIHMHYBKULSPML-YFHOEESVSA-N 139.242 2.822 30 40 AFEB C=C[C@H](C)[C@H](O)c1ccccc1 5368199 DLSYQCLRLSWCDC-ONGXEEELSA-N 162.232 2.542 30 40 AFEB CCc1cc(C#N)n(CC(C)C)c1 78405011 XNTCWNWYOCUWPF-UHFFFAOYSA-N 176.263 2.578 30 40 AFEB C=C1C[C@@H]([C@H]2CCC(C)(C)C2)OC1=O 1567439 QGVDGQSAWJLGFB-UWVGGRQHSA-N 194.274 2.684 30 40 AFEB C=CC(CC)CC 1699523 YPVPQMCSLFDIKA-UHFFFAOYSA-N 98.189 2.609 30 40 AFEB C=CC[C@@H](CCC)C(=O)OCC 34103536 XCTMFTZXTGVJHP-VIFPVBQESA-N 170.252 2.542 30 40 AFEB Cc1cc(Cl)ccc1CC#N 44368145 HVVQFXWATRLPQE-UHFFFAOYSA-N 165.623 2.715 30 40 AFEB CC(C)(C#N)c1cccc(F)c1F 75934332 AYIVXZZCHFNACZ-UHFFFAOYSA-N 181.185 2.766 30 40 AFEB O/N=C1/CCc2c1ccc1ccccc21 104262687 KFJADDAPVIBYDU-YPKPFQOOSA-N 197.237 2.964 30 40 AFEB Cc1cc(-c2ccccc2C#N)no1 238533784 JALXDHRORCXWFG-UHFFFAOYSA-N 184.198 2.522 30 40 AFEB in-vitro N#CCC(=O)c1ccc2occc2c1 1857794000 PUUKVVCLVMPGLI-UHFFFAOYSA-N 185.182 2.529 30 40 AFEB CCc1ccc(/C(Cl)=N/O)cc1 39381379 ADKBFTUDAFXGFQ-LUAWRHEFSA-N 183.638 2.624 30 40 AFEB N#CCc1ccc(F)c(Cl)c1F 39712982 LTQOCFQXFUZWLB-UHFFFAOYSA-N 187.576 2.684 30 40 AFEB N#Cc1ccc(C2CCC2)[nH]c1=S 256055088 ZCJVLUUGMCTGHL-UHFFFAOYSA-N 190.271 2.883 30 40 AFEB C#CO[C@@H](CC)CCCCC 1693452 GSUXUUBNDUVFDE-JTQLQIEISA-N 154.253 2.953 30 40 AFEB C=C/C=C/CCC=C 2521607 ZTJHDEXGCKAXRZ-FNORWQNLSA-N 108.184 2.695 30 40 AFEB N#CCc1cc(Cl)cc2ncoc12 89261943 YYJIFQBNBRVWJF-UHFFFAOYSA-N 192.605 2.547 30 40 AFEB C=CCc1cc(C)cc(Cl)c1N 199746954 KQYXGINPOSRNCQ-UHFFFAOYSA-N 181.666 2.959 30 40 AFEB C/C=C/C(=O)c1ccc(C)cc1F 307562632 ZZFFTATVTVETHS-ONEGZZNKSA-N 178.206 2.893 30 40 AFEB N#Cc1cccc(-c2cccnc2)c1 6756499 OUKWFZFXMLQJGL-UHFFFAOYSA-N 180.210 2.620 30 40 AFEB in-vitro CCc1ccc(C[C@@H](C)C=O)cc1 1589920 COSSGWHBEHFKRM-SNVBAGLBSA-N 176.259 2.627 30 40 AFEB CC1C[C@H](C)C(=NO)[C@H](C)C1 45069088 MJTADTZOKMBSJM-IEESLHIDSA-N 155.241 2.519 30 40 AFEB CC#CCCCCCCCC(=O)OC 98174979 SGRHKSZKHOFXIK-UHFFFAOYSA-N 196.290 2.913 30 40 AFEB CC/C(C[C@H](C)CC)=N/O 100112960 CBVWMGCJNPPAAR-HPWUZBQLSA-N 143.230 2.663 30 40 AFEB O=C[C@@H]1CCCC[C@@H]1C(F)(F)F 108292784 AXHIJORMRSTCSN-BQBZGAKWSA-N 180.169 2.554 30 40 AFEB CO/C=N/c1ccc(Cl)cc1 61957986 GEUDANRXSBCHEO-UXBLZVDNSA-N 169.611 2.646 30 40 AFEB C=C1C[C@@H](C)[C@@H]2CO[C@@H](C)[C@@H]1C2 100152211 CHLVZIDTMFMLMP-GRLWKWRFSA-N 166.264 2.624 30 40 AFEB biogenic O=C1C=C(O)C[C@@H](c2cccs2)C1 3899465 FLXYAARDDKWMSF-SSDOTTSWSA-N 194.255 2.637 30 40 AFEB N#Cc1cc(Cl)c(C#N)c(Cl)c1 45919869 YGIIDUBPHDFUDS-UHFFFAOYSA-N 197.024 2.737 30 40 AFEB COc1ccc(CC2(C#N)CC2)cc1 118277725 PTLXDVHXUOZVHE-UHFFFAOYSA-N 187.242 2.541 30 40 AFEB CC[C@@H](C)C(=O)c1ccc(C#N)cc1 307192939 MRCSIRWYSVXLFK-SECBINFHSA-N 187.242 2.787 30 40 AFEB C=C1CC[N+]2(CC(C)C)CCC[C@@H]12 1748938 RRYTXTXVEOAGSS-UEWDXFNNSA-N 180.315 2.582 30 40 AFEB C=CCCOc1cccc([N+](=O)[O-])c1 95348211 BSFHJJPDYDVFDV-UHFFFAOYSA-N 193.202 2.550 30 40 AFEB in-vitro C=Cc1cc(C#N)cc(C=C)c1 1857780078 HGPWKJYPMXTWSY-UHFFFAOYSA-N 155.200 2.844 30 40 AFEB C=CC[C@H](O)c1cc(C)ccc1C 83137810 ITPXRCPSHIPCNG-LBPRGKRZSA-N 176.259 2.913 30 40 AFEB CC1=CC(=O)[C@@]2(C)C(C)=C(C)[C@]12C 1714880 FZNJZNVVPAGUNB-NWDGAFQWSA-N 176.259 2.878 30 40 AFEB CC1(C)CCC[C@H](CC=O)C1 2510193 BDNFKTJPCKWKHE-SECBINFHSA-N 154.253 2.792 30 40 AFEB C=C(C)C(=O)c1ccccc1C 34513994 ATQNADIKFWTJDC-UHFFFAOYSA-N 160.216 2.754 30 40 AFEB CCOc1c(F)cc(C#N)cc1Cl 38529990 HWPMHYOLSPZXGJ-UHFFFAOYSA-N 199.612 2.749 30 40 AFEB C#C[C@@H](C[C@@H](C)CC(C)(C)C)NC 1693467 ADWZMUVGRLHOTD-MNOVXSKESA-N 181.323 2.670 30 40 AFEB C=CCSc1nc2ccccc2[nH]1 1827502 JHJHDEZWUNCTQO-UHFFFAOYSA-N 190.271 2.841 30 40 AFEB in-vitro Cc1ccccc1[C@@H](C)S 26515456 GIQYCMVTPJBEMK-MRVPVSSYSA-N 152.262 2.986 30 40 AFEB CCCCC1=C(C)CCC1=O 1597256 SHRWKGXPNYYGGO-UHFFFAOYSA-N 152.237 2.856 30 40 AFEB in-vitro CC(C)=CC(=O)c1cccc(F)c1 117873103 SPHNNPGCZSWLTH-UHFFFAOYSA-N 178.206 2.975 30 40 AFEB CC1CC(C#N)(COCC2CCC2)C1 218782617 KFZXQEKNYODSIE-UHFFFAOYSA-N 193.290 2.743 30 40 AFEB CCc1ccc(C#N)n1CC(C)C 226021957 LURZVVXEKTVXIM-UHFFFAOYSA-N 176.263 2.578 30 40 AFEB CC(=O)/C=C\c1ccc(C)cc1 12416475 USXMUOFSQBSHGN-YVMONPNESA-N 160.216 2.597 30 40 AFEB O=C(/C=C/c1ccco1)c1ccc[nH]1 37624341 JXGIDPRCYAENDG-AATRIKPKSA-N 187.198 2.504 30 40 AFEB CCC#CCCC#CCC 91365365 JRTXBFZDUWXZCN-UHFFFAOYSA-N 134.222 2.593 30 40 AFEB CCCCCC/C=C/[C@H](C)O 98175109 HZRSDQXGMJFUKO-DDXVTDLHSA-N 156.269 2.894 30 40 AFEB CCCCCCCC(=O)CCN(C)C 100933439 ZMDFUADJORWCDF-UHFFFAOYSA-N 199.338 2.868 30 40 AFEB COc1ccc(C(C)C)cc1C#N 36201385 WMGQXXIBRBJBMT-UHFFFAOYSA-N 175.231 2.690 30 40 AFEB C=C(Cl)CSCCCS 5008977 ZKFSEZMMCGOMAH-UHFFFAOYSA-N 182.741 2.792 30 40 AFEB O/N=C1\CCc2c1ccc1ccccc21 17836108 KFJADDAPVIBYDU-BUHFOSPRSA-N 197.237 2.964 30 40 AFEB Cc1cccc2sc(CC#N)nc12 45236796 ZBYWTRVSBVTCRP-UHFFFAOYSA-N 188.255 2.671 30 40 AFEB C=C(C)Cc1ccc(F)cc1 71795164 XYRWSYCXWUUXER-UHFFFAOYSA-N 150.196 2.944 30 40 AFEB C=CC[C@H]1C=C(C=C)C[C@@H](CC=C)N1 4992627 KBXHPBIUZZCCJG-QWHCGFSZSA-N 189.302 2.982 30 40 AFEB O/N=C1/Cc2cccc3cccc1c23 18011449 YBYBQPOXHIHVOX-QBFSEMIESA-N 183.210 2.574 30 40 AFEB C=CCCC(=O)c1cccc(OC)c1 70593418 RTMUTPLAEKUPML-UHFFFAOYSA-N 190.242 2.844 30 40 AFEB CC(C)Oc1ccc(CCC=O)cc1 70738857 YKIQUMLJWSRZCG-UHFFFAOYSA-N 192.258 2.605 30 40 AFEB in-vitro N#Cc1c[nH]cc1-c1cccs1 72207396 LSJKJYDXBQAZDZ-UHFFFAOYSA-N 174.228 2.615 30 40 AFEB CCc1ccccc1[C@H]1C[C@@H]1C#N 218685015 FIPSSNQYXHQMJO-PWSUYJOCSA-N 171.243 2.876 30 40 AFEB CC(C)C1=CC[C@@H](C=O)CC1 34602224 MGJVBPPEWVKZTN-SECBINFHSA-N 152.237 2.568 30 40 AFEB C[C@@H](CC#N)c1ccccc1 38258364 JBDOBSSRYFZPAN-VIFPVBQESA-N 145.205 2.704 30 40 AFEB in-vitro C=C(C)C(=O)c1cc(F)ccc1F 71498980 SKABIZPPCHYRET-UHFFFAOYSA-N 182.169 2.724 30 40 AFEB C=CCNC[C@H]1C[C@@H]1c1ccccc1 85395403 RXNUPWSFMZKVQY-CHWSQXEVSA-N 187.286 2.566 30 40 AFEB CC(=O)c1cc(C#N)c(Cl)cc1C 104402023 OLUKCBLUPJDZCI-UHFFFAOYSA-N 193.633 2.723 30 40 AFEB N#Cc1csc(C(F)F)c1 575629265 OBEPECNLYUBLHW-UHFFFAOYSA-N 159.160 2.557 30 40 AFEB O=C[C@H]1C[C@H]1c1ccccc1Cl 75422242 AVPGUMBHRUQWET-VXNVDRBHSA-N 180.634 2.642 30 40 AFEB O/N=C/c1ccc(Cl)cc1Cl 4705953 ONJQBRVMFRQQIG-ONNFQVAWSA-N 190.029 2.802 30 40 AFEB in-vitro CC[C@H](C)C(=O)c1ccccc1C#N 306775110 WJYAKVRAONSOKU-VIFPVBQESA-N 187.242 2.787 30 40 AFEB C[C@@H](C#N)c1cc2ccccc2[nH]1 8238617 UGPRHWJHDKGZJI-QMMMGPOBSA-N 170.215 2.795 30 40 AFEB in-vitro C=CC[C@H](O)c1ccc(C)cc1C 83141917 KMBLPRDTEYZJEC-LBPRGKRZSA-N 176.259 2.913 30 40 AFEB N#Cc1cc(Cl)nc2ccccc12 5948849 UMENHKKHOIYEON-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB in-vitro Cc1[nH]c(-c2ccccc2)c(O)c1C#N 34319985 LPSUTRJDXJQHJK-UHFFFAOYSA-N 198.225 2.567 30 40 AFEB C=CCc1cccc(C(=O)OCC)c1 2245353 MPLLDJHHRMLFNO-UHFFFAOYSA-N 190.242 2.592 30 40 AFEB C=C(C)Cc1ccc(OC)c(F)c1 16159690 CVPCPTQBSKTJBL-UHFFFAOYSA-N 180.222 2.953 30 40 AFEB CCCC(=O)C1=CCCCC1 39238443 ILBRKAYUOXMAPX-UHFFFAOYSA-N 152.237 2.856 30 40 AFEB Cc1c(Cl)cc(Cl)nc1C#N 95774469 LUBKOKRXWDEJHB-UHFFFAOYSA-N 187.029 2.569 30 40 AFEB O/N=C\c1cccc(C(F)(F)F)c1 100417040 GIONPAPDKZQLTK-XGICHPGQSA-N 189.136 2.514 30 40 AFEB CSc1cc(F)c(C#N)cc1F 257998894 GFCWHDUFJHVJTH-UHFFFAOYSA-N 185.198 2.558 30 40 AFEB C=C(Cl)CSC1=NCCS1 5328717 VAYIPFLOGFKPOF-UHFFFAOYSA-N 193.724 2.575 30 40 AFEB Cc1cc(-c2cccc(C#N)c2)no1 238532605 OCVXTGIMULXXNV-UHFFFAOYSA-N 184.198 2.522 30 40 AFEB in-vitro Cc1cc(C#N)c(C)n1-c1ccccc1 3165765 CDDGPEUBNFMYMZ-UHFFFAOYSA-N 196.253 2.966 30 40 AFEB N#C[C@@H](c1ccccc1)c1cccnc1 8654888 DRXYWEDFYCDJKC-ZDUSSCGKSA-N 194.237 2.737 30 40 AFEB N#CCc1c[nH]c2cc(F)c(F)cc12 26894189 DAYKAFDVIDUDPN-UHFFFAOYSA-N 192.168 2.512 30 40 AFEB C=C(C)CC[C@@H](C(=O)O)C(C)C 83261947 NVOBEWKGWWJTOA-SECBINFHSA-N 170.252 2.700 30 40 AFEB C=C(C)[C@@H](N)c1ccc(F)c(F)c1 86025160 KPUZIFKPEXQWEJ-SNVBAGLBSA-N 183.201 2.541 30 40 AFEB in-vitro CC(C)=NNc1cccc(C)c1 337305 YCLSWQHUMNJYPQ-UHFFFAOYSA-N 162.236 2.803 30 40 AFEB C[C@@H]1C=CC[C@@](C)(C#N)C1 1569017 BFXRUJXGHHYJAB-RKDXNWHRSA-N 135.210 2.502 30 40 AFEB FC(F)(F)C/C=N\CC(F)(F)F 19795291 PBUMZWRGZRIUCF-OIXVIMQBSA-N 193.090 2.572 30 40 AFEB N#Cc1cc(Oc2ccccc2)ccn1 59680392 KOEUJYJDQPFYDC-UHFFFAOYSA-N 196.209 2.746 30 40 AFEB CCC(/C=N/O)=C\c1ccco1 104059353 YHPLBUOSAUHZGB-NBANWCDVSA-N 165.192 2.533 30 40 AFEB O/N=C1\CCC[C@@H]2CCCC[C@@H]12 4722444 GRJRDRAWBRAMAO-LLSMPOEESA-N 167.252 2.807 30 40 AFEB C[C@@]12CC[C@@H](C/C1=N\O)[C@@]2(C)CC#N 5592212 FGPNWCOUEXKKAK-ZLMGORINSA-N 192.262 2.557 30 40 AFEB CC(C)CNc1cccc(F)c1C#N 35134935 QCIFLPMNUMJJAY-UHFFFAOYSA-N 192.237 2.765 30 40 AFEB CCCc1nc(Cl)c(C#N)cc1C 225738802 JVMJQVBOVLCGFL-UHFFFAOYSA-N 194.665 2.868 30 40 AFEB CCc1ccc([C@H](C)C=O)cc1 32006089 BOHZEPKRYGNOOZ-SECBINFHSA-N 162.232 2.551 30 40 AFEB C=CCc1ccc(OC)c(OCC)c1 95731777 GDTCIJLPNCAUKI-UHFFFAOYSA-N 192.258 2.822 30 40 AFEB Cc1ccc(-c2ccc(C#N)o2)c(N)c1 45920987 LCQXLFFGIDXSQP-UHFFFAOYSA-N 198.225 2.709 30 40 AFEB C=C(C)C(=O)c1ccc(OC)c(C)c1 71500638 CLGWYAXWAXFPLD-UHFFFAOYSA-N 190.242 2.762 30 40 AFEB Cc1ccccc1CCCC=O 34160147 POKIORXDKMEVOR-UHFFFAOYSA-N 162.232 2.517 30 40 AFEB C=C(C)Cc1ncccc1C 43209569 WYILSNPGHILZTO-UHFFFAOYSA-N 147.221 2.509 30 40 AFEB CC(C)(C)/C(=N\O)c1ccccc1 104074386 JYIYPKOJFKMEKS-BENRWUELSA-N 177.247 2.911 30 40 AFEB Cc1cccnc1C#C[Si](C)(C)C 199558688 CXFLJSXMDWSJSE-UHFFFAOYSA-N 189.334 2.619 30 40 AFEB ON=Cc1ccccc1C(F)(F)F 242495341 GBZLIAANNYDSOB-UHFFFAOYSA-N 189.136 2.514 30 40 AFEB Fc1ccc(/N=C/c2ccc[nH]2)cc1 102881770 ZEBZFAJDJJCLBF-RIYZIHGNSA-N 188.205 2.904 30 40 AFEB Cc1ccc(NC(=S)CC#N)cc1 1410257 XWVTWBWEYRBHCZ-UHFFFAOYSA-N 190.271 2.648 30 40 AFEB N#C[C@@H](Nc1ccccc1)c1ccco1 6644261 JMIUNQNWRIGJTM-LLVKDONJSA-N 198.225 2.956 30 40 AFEB N#CC1(c2cc(F)cc(F)c2)CC1 49350896 WHYHFQTUOOGNDA-UHFFFAOYSA-N 179.169 2.520 30 40 AFEB CCCCCCC/C=N/O 85626630 GGZXEEFQIXMFBF-CMDGGOBGSA-N 143.230 2.807 30 40 AFEB CCCCCC[C@H](C)C=O 2036788 ZKPFRIDJMMOODR-VIFPVBQESA-N 142.242 2.792 30 40 AFEB endogenous,in-man N#CCSc1c[nH]c2ccccc12 2565198 NYJACYLXVJMNOM-UHFFFAOYSA-N 188.255 2.784 30 40 AFEB in-vitro C=CCSc1nc(C)ccc1C#N 3176771 VJUPNYZHAGLVJL-UHFFFAOYSA-N 190.271 2.540 30 40 AFEB C=CCSc1ccccc1OC 38282447 ZDKFRXWHVPOLJJ-UHFFFAOYSA-N 180.272 2.973 30 40 AFEB N#CCc1cc2ccccc2s1 39256759 SPJJYCYYBXUZCP-UHFFFAOYSA-N 173.240 2.967 30 40 AFEB in-vitro C=C[C@@H](NC(=O)OC(C)(C)C)C(C)C 39091240 FYAKQMYURJVFKJ-SECBINFHSA-N 199.294 2.722 30 40 AFEB CCC(C[C@H](C)CC)=NO 252338797 CBVWMGCJNPPAAR-SSDOTTSWSA-N 143.230 2.663 30 40 AFEB C=C(C)CCCCC#N 2567415 ZMKLVCPTSRCYGO-UHFFFAOYSA-N 123.199 2.646 30 40 AFEB N#Cc1cccnc1Nc1ccccc1 19481142 SXZFBJOURDKQMY-UHFFFAOYSA-N 195.225 2.697 30 40 AFEB C=C(C)C(=O)OC1(CC)CCCC1 90415073 FMEBJQQRPGHVOR-UHFFFAOYSA-N 182.263 2.829 30 40 AFEB CC(=O)/C=C(O)\C=C/c1ccccc1 104260288 FIJBWLCUNYRCGK-HVTAIUIQSA-N 188.226 2.731 30 40 AFEB N#Cc1ccc2c([N+](=O)[O-])cccc2c1 6567637 YUUANIXNRRILDA-UHFFFAOYSA-N 198.181 2.620 30 40 AFEB Cc1ccc2oc(C#N)cc2c1 20389952 KFUGKHCNRKHFLN-UHFFFAOYSA-N 157.172 2.613 30 40 AFEB in-vitro N#CCCN1CCC[C@@H]2CCCC[C@H]21 35159939 NNZUNUKJWGUGKW-NWDGAFQWSA-N 192.306 2.555 30 40 AFEB Cc1c(Cl)ccc(C#N)c1F 75847045 XKUNOCMBKZJSKS-UHFFFAOYSA-N 169.586 2.659 30 40 AFEB CCC[C@H](C#N)C(=O)c1ccccc1 4290537 CHOBBVMFOFGSBL-LLVKDONJSA-N 187.242 2.809 30 40 AFEB N#Cc1cccnc1-c1ccsc1 8729998 DWILXKHBTORMMP-UHFFFAOYSA-N 186.239 2.682 30 40 AFEB in-vitro C[C@]1(C23CC4CC(CC(C4)C2)C3)CO1 39947124 RDBCWTRCHMASHZ-CRIDGIJHSA-N 192.302 2.992 30 40 AFEB in-vitro C#Cc1ccc(C(F)(F)F)c(F)c1 97436579 PHSHYFFZSFXKSA-UHFFFAOYSA-N 188.123 2.826 30 40 AFEB C=CC(F)(F)C(F)(F)C=C 1995167 AKAQZCPDRXZZJS-UHFFFAOYSA-N 154.106 2.629 30 40 AFEB in-vitro C=CC[C@H](O)c1ccc(C)c(C)c1 15441069 MMAWMMNRFHGPPW-LBPRGKRZSA-N 176.259 2.913 30 40 AFEB C=CC[C@@H](O)c1ccc(F)cc1C 84887937 ZAPIOYYSNXOGPH-LLVKDONJSA-N 180.222 2.744 30 40 AFEB N#CCC(=Cc1cccs1)CC#N 96841 XFJGMGPUYWHTTL-UHFFFAOYSA-N 188.255 2.959 30 40 AFEB O=C1C=CC2(CCCCC2)CC1 1866026 VIESIESOPRMRGG-UHFFFAOYSA-N 164.248 2.856 30 40 AFEB in-vitro Cc1ccc([C@@H](C)S)cc1 26515460 HJIFXYFQYXBEGK-MRVPVSSYSA-N 152.262 2.986 30 40 AFEB C#CCNc1ccc(C(F)(F)F)cc1 49136434 JYMURXMWDRMJDZ-UHFFFAOYSA-N 199.175 2.751 30 40 AFEB in-vitro O=C1C=CCC/C1=C\c1ccccc1 1587410 CZJKWOZAWZLOBF-ZRDIBKRKSA-N 184.238 2.989 30 40 AFEB Cc1ccc([C@@H](C)S)o1 34957575 ZOUXDKYOIXIZSX-ZCFIWIBFSA-N 142.223 2.579 30 40 AFEB C=C/C=C\CCC=C 90735680 ZTJHDEXGCKAXRZ-ALCCZGGFSA-N 108.184 2.695 30 40 AFEB CCOc1ccc([C@@](C)(F)C#N)cc1 95611828 COSHOKYWCMZHKO-NSHDSACASA-N 193.221 2.794 30 40 AFEB C/C(=C/c1ccccc1)C(=O)/C=C\O 100412709 YHEWKHIJSFDSDR-QRLRYFCNSA-N 188.226 2.731 30 40 AFEB C/C=C/C(=O)c1ccc(N(C)C)cc1 101472804 IZSXCOWYPVVLEV-SNAWJCMRSA-N 189.258 2.511 30 40 AFEB CCCC(C#N)(CCC)C(=O)OCC 1758098 CVMXOHNPQYTUOZ-UHFFFAOYSA-N 197.278 2.660 30 40 AFEB Clc1cccc(/N=C2\CCCN2)c1 2637898 RBFUTIGQFLMMKP-UHFFFAOYSA-N 194.665 2.753 30 40 AFEB C=C(C)[C@@H]1CC=C(C)[C@](C)(O)C1 3032948 HEQAZIVVKGWMEA-GHMZBOCLSA-N 166.264 2.670 30 40 AFEB CC[C@H](C)C(=O)c1ccc(C#N)cc1 307192941 MRCSIRWYSVXLFK-VIFPVBQESA-N 187.242 2.787 30 40 AFEB C(=N/Cc1ccco1)\c1ccccc1 3196189 OWJDLPVVCCZQRA-UKTHLTGXSA-N 185.226 2.899 30 40 AFEB CCC/C=N\C(CCC)=N\C 17354472 FSIWULWDBWWHOK-PGGWCAKNSA-N 154.257 2.686 30 40 AFEB Cc1ccc(C#N)n1-c1ccccc1 223747035 IHAAUENUBDFNEA-UHFFFAOYSA-N 182.226 2.657 30 40 AFEB Cc1nc2ccccc2c(C)c1C#N 144928240 JZXHHINBTCEDDJ-UHFFFAOYSA-N 182.226 2.723 30 40 AFEB C=C(C)C#CCCCC 2579222 FPKTZBDAOSTAHN-UHFFFAOYSA-N 122.211 2.756 30 40 AFEB Cc1ccccc1-c1cc(C#N)on1 376545 AQNHBRMUQKRTNW-UHFFFAOYSA-N 184.198 2.522 30 40 AFEB C=C(Cl)Cc1cccc(C#N)c1 2245330 KSZRXPRYBKXCQE-UHFFFAOYSA-N 177.634 2.853 30 40 AFEB COc1ccc([C@H](C)S)cc1 34957579 NUVMJGQXYVAFJQ-ZETCQYMHSA-N 168.261 2.686 30 40 AFEB in-vitro N#CCCCOc1ccc(F)c(F)c1 35732544 FUDIAIHGQDPUGB-UHFFFAOYSA-N 197.184 2.647 30 40 AFEB CCOc1c(Cl)cc(F)cc1C#N 225285088 QTBXHTAJXMDULZ-UHFFFAOYSA-N 199.612 2.749 30 40 AFEB C(=N/c1ccccc1)\c1ccc[nH]1 102883836 XDLMLLMWCIBZIU-UKTHLTGXSA-N 170.215 2.765 30 40 AFEB C=CC[C@H]1CC(C=C)=C[C@@H](CC=C)N1 4992629 KBXHPBIUZZCCJG-OLZOCXBDSA-N 189.302 2.982 30 40 AFEB N#CCc1ccc2c(c1)CCCC2 75561495 AXGFMKFEMOBRMX-UHFFFAOYSA-N 171.243 2.631 30 40 AFEB CCN[C@H](C#N)c1ccc(Cl)cc1 20174098 FEGOCGJYDBEFPH-SNVBAGLBSA-N 194.665 2.514 30 40 AFEB CCNc1cc(Cl)ccc1C#N 36954562 BNBKAMFIICVVKM-UHFFFAOYSA-N 180.638 2.643 30 40 AFEB c1ccc2cc3c(cc2c1)C[C@H]1O[C@@H]1C3 3107576 VYFQNEPGUNYZJV-ZIAGYGMSSA-N 196.249 2.706 30 40 AFEB O=C(/C=C\c1ccccc1)C1CC1 5179606 OIPDQFASJNLEME-TWGQIWQCSA-N 172.227 2.679 30 40 AFEB C=CCn1cc(C(C)(C)C)cc1C=O 78404862 ZQIONAHHCYORNA-UHFFFAOYSA-N 191.274 2.784 30 40 AFEB COC1=CC(=O)[C@@]2(C)CC[C@H]1C2(C)C 100363585 LCWZVIODSIIJGJ-PRHODGIISA-N 194.274 2.542 30 40 AFEB in-vitro C[C@@H]1[C@@H]2C[C@H](C/C2=N/O)C1(C)C 100480132 HHZVCCHVDIVHOG-HYTUUHNKSA-N 167.252 2.519 30 40 AFEB C=CCCCCCC#N 33414747 OXOUJUXDEZZIEF-UHFFFAOYSA-N 123.199 2.646 30 40 AFEB C=CCc1cc(F)c(OC)c(F)c1 43505094 CPUUOIALSCPYBE-UHFFFAOYSA-N 184.185 2.702 30 40 AFEB C=C1C[C@H](C)[C@H]2CO[C@@H](C)[C@@H]1C2 217363964 CHLVZIDTMFMLMP-CPOMMVLXSA-N 166.264 2.624 30 40 AFEB CCCC=C=CC(C)(C)C=O 1701847 VSFHYKIILWBKOH-UHFFFAOYSA-N 152.237 2.723 30 40 AFEB Cc1cc(C)c(C)c(C#N)c1C 1602008 AABLXRLWVSFCHG-UHFFFAOYSA-N 159.232 2.792 30 40 AFEB C=CCNC[C@H](C)c1ccccc1 10475015 OZIGWMJEBFDCNQ-NSHDSACASA-N 175.275 2.566 30 40 AFEB Cc1c(Cl)cnc(Cl)c1C#N 88187478 BCQVIWRFKUYDMT-UHFFFAOYSA-N 187.029 2.569 30 40 AFEB in-vitro C#CCNCCCCCCCC 101761288 XBOIFYIOEHOMBU-UHFFFAOYSA-N 167.296 2.570 30 40 AFEB CC(C)CC(=O)c1ccc(C#N)cc1 49806173 REFBHFOUCHNVMF-UHFFFAOYSA-N 187.242 2.787 30 40 AFEB CCOc1ccc(SCC#N)cc1 6554334 YSWNRJGNVIROEM-UHFFFAOYSA-N 193.271 2.701 30 40 AFEB CC(C)CC1(C#N)CCC1 82164577 YWKNHGLDWRFJDR-UHFFFAOYSA-N 137.226 2.726 30 40 AFEB in-vitro C=C(C)[C@H]1CCC(C)(C)C(=O)[C@@H]1C#N 4114353 AEQYOGXRKORXFQ-NXEZZACHSA-N 191.274 2.708 30 40 AFEB C[C@H](S)c1c(F)cccc1F 34957599 FWGZRDJPANFTGQ-YFKPBYRVSA-N 174.215 2.956 30 40 AFEB Cc1ccncc1-c1ccc(C#N)cc1 45028354 KPUJYJYPXLTRGV-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB CCCCNc1ccc(F)c(C#N)c1 51635549 TVXILWXMNYFZBH-UHFFFAOYSA-N 192.237 2.909 30 40 AFEB C=C1[C@H]2C=C[C@@H]3C(=C)[C@@H]4C=C[C@H]1C4C23 71785745 PNYMXTCUMGDHQQ-QQBIAFPNSA-N 182.266 2.963 30 40 AFEB CC(C)[C@@H]1CC[C@](C)(C=O)C1 1626985 IZQRZCDUSFMEBI-ZJUUUORDSA-N 154.253 2.648 30 40 AFEB CCCCCCCCOC[C@H]1CO1 2168977 HRWYHCYGVIJOEC-NSHDSACASA-N 186.295 2.762 30 40 AFEB C=CCn1c(C=O)ccc1CCCC 218009584 WNBISZHYGMVMMV-UHFFFAOYSA-N 191.274 2.829 30 40 AFEB C/C=C/C(=O)c1c(F)cccc1F 232560929 OJLDEXBTYMOINL-DUXPYHPUSA-N 182.169 2.724 30 40 AFEB C[C@@H]1CC(C)(C)C[C@]2(CO2)C1 39246256 FPUDJNJHHKQAQZ-SCZZXKLOSA-N 154.253 2.602 30 40 AFEB C[C@@]12CCCC[C@@H]1CC(=O)/C(=C\O)C2 104154225 AHRBORAAIDVCIR-WEZJSTAESA-N 194.274 2.988 30 40 AFEB Cc1ccc(/N=C\N(C)C)c(Cl)c1 104200213 DSVMZQXCDHLYHY-GHXNOFRVSA-N 196.681 2.870 30 40 AFEB C=CCc1cc(C)ccc1OC 1599546 NUQQWFHFQLTZEM-UHFFFAOYSA-N 162.232 2.732 30 40 AFEB C=CCCN=C(SC)SC 1607854 GCQNSCZJKQYDKS-UHFFFAOYSA-N 175.322 2.645 30 40 AFEB C=C[C@H](C)C/C=C/C 1682821 QIWJMWAOAINRPL-JQTRYQTASA-N 110.200 2.775 30 40 AFEB CCCCCCCC[N+](C)(C)[O-] 1849939 RSVIRMFSJVHWJV-UHFFFAOYSA-N 173.300 2.921 30 40 AFEB in-vitro C=CC[C@H](CCC)C(=O)OCC 34103535 XCTMFTZXTGVJHP-SECBINFHSA-N 170.252 2.542 30 40 AFEB CC(C)(C)Nc1ccc(C#N)cc1 1720731 FNQAKODNTREJLJ-UHFFFAOYSA-N 174.247 2.769 30 40 AFEB C=CC[n+]1c(C)ccc2ccc(C)cc21 18194417 VBEZABWYIOEOHY-UHFFFAOYSA-N 198.289 2.930 30 40 AFEB C=C(C)C[C@H](N)c1ccccc1 83824505 HFBGVXDFFSUEEI-NSHDSACASA-N 161.248 2.653 30 40 AFEB COc1ccc(C[C@@H](C)S)cc1 70820301 GRMRAMOBAWMAAL-MRVPVSSYSA-N 182.288 2.556 30 40 AFEB O/N=C1/CC[C@@H]2CCCC[C@H]2C1 104152283 FWHMNAVULOVKOS-UXOBFIJVSA-N 167.252 2.807 30 40 AFEB C#CC1CC(C)(C)OC(C)(C)C1 307231947 DLZOJFNKCGHNLU-UHFFFAOYSA-N 166.264 2.603 30 40 AFEB Oc1ccc(/N=C/c2ccccn2)cc1 12408701 PSDWBAGYSGABTO-NTEUORMPSA-N 198.225 2.538 30 40 AFEB C=C(C)C(=O)c1ccc(C)cc1 39433861 PNVVYDQOGSAAHV-UHFFFAOYSA-N 160.216 2.754 30 40 AFEB CC1(C)[C@]2(C)CC[C@@]1(CC#N)CC2=O 72207013 JAHSGGPUSOPLAQ-VXGBXAGGSA-N 191.274 2.686 30 40 AFEB CCN[C@@H](C#N)c1ccc(Cl)cc1 20174096 FEGOCGJYDBEFPH-JTQLQIEISA-N 194.665 2.514 30 40 AFEB Cc1c(Cl)c(F)cc(F)c1C#N 75629620 INAXIVBBXAARAN-UHFFFAOYSA-N 187.576 2.798 30 40 AFEB COc1c(C)cc(CCS)cc1C 95729257 HURCALKMQGZTPM-UHFFFAOYSA-N 196.315 2.784 30 40 AFEB C=C(C)Cc1ccc(C#N)cc1 2567499 DFEQOGNYHGQAAL-UHFFFAOYSA-N 157.216 2.677 30 40 AFEB C[C@@H](S)c1ccc(F)cc1 19414302 RBKUHCNEYMGINB-ZCFIWIBFSA-N 156.225 2.817 30 40 AFEB C/C(Cl)=N/Nc1ccccc1 142225583 CQLRNMNQWLWUKA-YFHOEESVSA-N 168.627 2.671 30 40 AFEB C#CC1(N2CCCCC2)CCCCC1 1737462 BICZRLVUNMLWKJ-UHFFFAOYSA-N 191.318 2.808 30 40 AFEB C[C@@H](C#N)C(=O)c1cccc(Cl)c1 36631435 XPNZQANABTWVET-ZETCQYMHSA-N 193.633 2.682 30 40 AFEB Cc1cc(C)c(C(=O)CC#N)cc1C 113704493 FWFRDPVPYUWIOG-UHFFFAOYSA-N 187.242 2.708 30 40 AFEB C=CC[C@]1(/C=N/O)CCOC(C)(C)C1 13151908 GKJAJIHVAWHLHQ-UTEVDWOZSA-N 197.278 2.598 30 40 AFEB C=CCCc1ccccc1C#N 2245326 COEKIOUOIHGYEJ-UHFFFAOYSA-N 157.216 2.677 30 40 AFEB C=CC(Cl)(Cl)C(F)(F)F 2555174 DMYDFQPSUREAIU-UHFFFAOYSA-N 178.968 2.909 30 40 AFEB C=C(C)CCc1cccc(C(=O)O)c1 2579565 JSGQZLAIFKEWHX-UHFFFAOYSA-N 190.242 2.894 30 40 AFEB C=CCCC(=O)c1ccc(OC)cc1 38234832 IFCIFYPGYHSAOT-UHFFFAOYSA-N 190.242 2.844 30 40 AFEB C=C[C@@]1(C)Cc2ccccc21 68568771 GDZATTDLLHPFOS-NSHDSACASA-N 144.217 2.686 30 40 AFEB Cc1ccc(Cc2ccc(C#N)[nH]2)cc1 226030061 YGTQUJUGHLXLDZ-UHFFFAOYSA-N 196.253 2.786 30 40 AFEB C=CCN[C@@H](C)c1ccccc1 2386538 GGNXWCWCESEPFK-JTQLQIEISA-N 161.248 2.523 30 40 AFEB Cc1cccc(C2(C#N)CC2)c1 36962343 AFELCFFDKRTCHL-UHFFFAOYSA-N 157.216 2.550 30 40 AFEB CC1(C)[C@@H]2CC[C@@]1(C)C(=NO)C2 299888569 OVFDEGGJFJECAT-XCBNKYQSSA-N 167.252 2.663 30 40 AFEB O=C(/C=C1/CCCO1)c1ccccc1 22010335 KWXDKENNFMPVHL-LUAWRHEFSA-N 188.226 2.564 30 40 AFEB C=C(C)Cc1cc(F)ccc1C#N 1848444249 IWCRDAIVNUMXLT-UHFFFAOYSA-N 175.206 2.816 30 40 AFEB C/C(=N\O)[C@H]1C[C@@H]1c1ccc(F)cc1 12410124 LZZVLKBPGRAIAO-AHCVXCRNSA-N 193.221 2.779 30 40 AFEB Cc1ccc(C)n1-c1ccccc1C#N 1404106 PYDJICPAQOXUAA-UHFFFAOYSA-N 196.253 2.966 30 40 AFEB C#CCN[C@@H](C)c1ccc(Cl)cc1 19875448 AHDDVRWJMLWUQM-VIFPVBQESA-N 193.677 2.624 30 40 AFEB C=C1CC[C@H]2C[C@H]1C2(C)C 100040119 WTARULDDTDQWMU-DTWKUNHWSA-N 136.238 2.999 30 40 AFEB endogenous,in-man C=C[C@@](C)(CC(C)(C)C)C(=O)O 5379607 DSBUJPCQFBFFRR-JTQLQIEISA-N 170.252 2.700 30 40 AFEB CCCOc1ccc([C@@H]2CO2)cc1 22217279 KASRYPNMMHJXPJ-NSHDSACASA-N 178.231 2.547 30 40 AFEB C=CC[C@@H](O)/C=C/c1ccccc1 34075854 YQIKOSMMGKCOFA-BZYZDCJZSA-N 174.243 2.637 30 40 AFEB C=C(C)Cc1ccc(N(C)C)cc1 43208743 QMYIZIMLQKRMBL-UHFFFAOYSA-N 175.275 2.871 30 40 AFEB C=CCn1ccc2c1CCCC2 254286901 RRSBDNVBXGZKBA-UHFFFAOYSA-N 161.248 2.553 30 40 AFEB [N-]=[N+]=Nc1ccc2[nH]cnc2c1 16948686 FLLNGOREBREUGQ-UHFFFAOYSA-N 159.152 2.505 30 40 AFEB in-vitro C/C=C/C(=O)c1ccc(F)cc1C 88123902 BFCXOWQBXTWCEW-ONEGZZNKSA-N 178.206 2.893 30 40 AFEB COc1ccc2ccc(C#N)cc2c1 108369905 JYNOVHIIZNWROY-UHFFFAOYSA-N 183.210 2.720 30 40 AFEB in-vitro CCCn1c(C#N)ccc1CC(C)C 226022747 DESAIEJJGJTNFT-UHFFFAOYSA-N 190.290 2.968 30 40 AFEB O=CC1CCC(C(F)(F)F)CC1 84324925 ZYIWAPYAQGWZJE-UHFFFAOYSA-N 180.169 2.554 30 40 AFEB in-vitro C=C1C[C@@H](C)[C@@H]2CO[C@H](C)[C@@H]1C2 100152202 CHLVZIDTMFMLMP-CZULRBLNSA-N 166.264 2.624 30 40 AFEB biogenic C=C1C[C@H](C)[C@@H]2CO[C@H](C)[C@@H]1C2 100152206 CHLVZIDTMFMLMP-CDEVMZEPSA-N 166.264 2.624 30 40 AFEB biogenic C=C(C)c1ccc(OC)cc1 1574968 XCTSGGVBLWBSIJ-UHFFFAOYSA-N 148.205 2.728 30 40 AFEB in-vitro C/C(=N\CC1CC1)c1ccccc1O 5177812 UDOJKMLYRLAUPE-UKTHLTGXSA-N 189.258 2.611 30 40 AFEB C#CC[C@](C)(O)c1cccc(Cl)c1 63076729 FQAHTUPLZZCGOD-NSHDSACASA-N 194.661 2.571 30 40 AFEB COc1cc(C)c(Cl)cc1CC#N 82530977 NCPGCCKVODKJSY-UHFFFAOYSA-N 195.649 2.723 30 40 AFEB Cc1ccc(F)cc1CCS 95729329 RVWHGOXWRLKRDK-UHFFFAOYSA-N 170.252 2.606 30 40 AFEB CC(F)(F)COc1ccc(C#N)cc1 213996539 FFRMJJSBCUZMLU-UHFFFAOYSA-N 197.184 2.592 30 40 AFEB Cc1cc(F)cc(C#CC2CC2)c1 95632264 WKVGMTJMILPBFX-UHFFFAOYSA-N 174.218 2.896 30 40 AFEB C=CC[C@@]1(/C=C/C)CCCCN1 4127162 WFNRZTJIVDMBJL-SOZJPDODSA-N 165.280 2.651 30 40 AFEB CC(C)CC(=O)C1=CCCC1 50325075 DKIGXDDHHGNYKR-UHFFFAOYSA-N 152.237 2.712 30 40 AFEB C=C(CC)C(C)C 1699382 ADHCYQWFCLQBFG-UHFFFAOYSA-N 98.189 2.609 30 40 AFEB O=CCc1cccc(Cl)c1Cl 43502227 BTRPFUUMJDFUAF-UHFFFAOYSA-N 189.041 2.735 30 40 AFEB C=C1[C@H]2CC[C@H](c3ccccc32)[C@@H]1O 45027974 MNZJXKJBOYUCQG-OASPWFOLSA-N 186.254 2.578 30 40 AFEB CC[C@H]1S[C@H](C)C/C(=N/O)[C@@H]1C 105301574 YHVCTXUGBPVHTM-WGNFCTIESA-N 187.308 2.757 30 40 AFEB CC12CCC(C=O)(CC1)C2(C)C 217715911 KDINTNJDBPDIPI-UHFFFAOYSA-N 166.264 2.792 30 40 AFEB CC(=O)/C=C/c1ccccc1Cl 161122 FHDSETHROOWFCQ-VOTSOKGWSA-N 180.634 2.942 30 40 AFEB in-vitro CO[C@H](CCC#N)c1ccc(C)cc1 2043708 VYZZDHXIPDBIEV-GFCCVEGCSA-N 189.258 2.986 30 40 AFEB Cc1ccccc1-n1cccc1C#N 35837272 DGVCSWSEEACRAI-UHFFFAOYSA-N 182.226 2.657 30 40 AFEB CCCCC(C#N)(CO)CCCC 95080186 DIXNGGUDUAVOMB-UHFFFAOYSA-N 183.295 2.869 30 40 AFEB in-vitro CC[C@H](C)B1O[C@@H](C)CC(C)(C)O1 169807896 ULSNDPBAQDCMPG-IUCAKERBSA-N 184.088 2.879 30 40 AFEB Cc1ccc(C2CC2)c(C#N)c1 205169414 DKPNPYOKTIOEDN-UHFFFAOYSA-N 157.216 2.744 30 40 AFEB C=CC(=C)C[C@@H](O)CC(C)C 2517048 RHAXCOKCIAVHPB-JTQLQIEISA-N 154.253 2.526 30 40 AFEB in-vitro Cc1ccc(CCS)cc1F 95729245 JMVGNNMJDALRJG-UHFFFAOYSA-N 170.252 2.606 30 40 AFEB O/N=C\c1ccc(-c2ccccc2)o1 100498938 GLCZLSZSLPOQPJ-WQLSENKSSA-N 187.198 2.755 30 40 AFEB CCC/N=C(\C)c1ccccc1 4262806 GHGJQFURKUFFGL-ZRDIBKRKSA-N 161.248 2.906 30 40 AFEB [N-]=[N+]=Nc1cc(F)ccc1F 36666760 XXSCFNZDTNYIEG-UHFFFAOYSA-N 155.107 2.907 30 40 AFEB in-vitro Cc1cc(C#CC2CC2)ccc1F 95632358 OXQUFKBVDBZLBE-UHFFFAOYSA-N 174.218 2.896 30 40 AFEB C[C@@H]1CCCC(C)(C)/C1=N/O 104259479 JNPJIYNFMFLRKN-PLVWVKTPSA-N 155.241 2.663 30 40 AFEB Cc1cccnc1-c1ccc(C#N)cc1 1437376 DDFOWQFULUIHMT-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB N#CC12CC3CC(C1)CC(C#N)(C3)C2 2559858 IKQLLMXNIOWBHF-UHFFFAOYSA-N 186.258 2.620 30 40 AFEB c1ccc2oc([C@H]3CO3)cc2c1 19265750 MUQQXMHGCGKNTL-SNVBAGLBSA-N 160.172 2.504 30 40 AFEB CC(C)Nc1ccc(F)c(C#N)c1 51635525 LXQGKOZUXXVAHX-UHFFFAOYSA-N 178.210 2.518 30 40 AFEB N#Cc1ccc(F)c2ccsc12 115971797 HUXDVYLMXJTGTK-UHFFFAOYSA-N 177.203 2.912 30 40 AFEB Cc1cccc(C#N)c1OCC(C)C 221134055 PEECAZXNMWTXPV-UHFFFAOYSA-N 189.258 2.902 30 40 AFEB SCCc1cccc(Cl)c1 58518506 VZNQYQKVSCPFHL-UHFFFAOYSA-N 172.680 2.812 30 40 AFEB CCCCCCC1=CC(=O)CC(=O)C1 100294096 OHOSERCMJSAKGW-UHFFFAOYSA-N 194.274 2.815 30 40 AFEB C/C(Cl)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 519413 PIVAXPHVDXAIDO-DKCHPDHTSA-N 184.666 2.744 30 40 AFEB biogenic c1ccc([C@]23CCCC[C@@H]2O3)cc1 1585357 DUDYJVLITCQGCP-NWDGAFQWSA-N 174.243 2.855 30 40 AFEB CCCCCCCCOC[C@H](C)O 2569696 DEKZZBICBJGBCZ-NSHDSACASA-N 188.311 2.744 30 40 AFEB O=CCC12CC3CC(CC(C3)C1)C2 5480502 BLQURGBJSSSGAU-UHFFFAOYSA-N 178.275 2.792 30 40 AFEB in-vitro C=C(C)C(=O)c1ccc(N(C)C)cc1 60254472 MSYFDEPGHQOKAR-UHFFFAOYSA-N 189.258 2.511 30 40 AFEB CCCOC1(C#N)CCCCC1 74942034 ZPGLDGYRWLKQOR-UHFFFAOYSA-N 167.252 2.639 30 40 AFEB in-vitro C=CCOC(=O)[C@@H](CC)CC(C)C 1672081 VXHYRYVDGJHBJL-JTQLQIEISA-N 184.279 2.788 30 40 AFEB CCCCC[C@@H]1CC=CC1=O 4273484 JGLHBDMSJIBQQI-SECBINFHSA-N 152.237 2.712 30 40 AFEB CCCCCCCCNCCOC 100030561 DLSIXUMZNNBNFH-UHFFFAOYSA-N 187.327 2.583 30 40 AFEB C=C(Cl)Cc1ccccc1 1668651 GEWSJSSOQLRFRL-UHFFFAOYSA-N 152.624 2.982 30 40 AFEB CC/C(C)=N\OCc1ccccc1 16922879 AYKIAZBZRINNAC-BENRWUELSA-N 177.247 2.989 30 40 AFEB Cc1ccc2[nH]cc(CC#N)c2c1 26894212 ZENYVKHKRHKWSK-UHFFFAOYSA-N 170.215 2.542 30 40 AFEB Oc1ccc(/C=N/c2ccccn2)cc1 100005173 KZYKNPLZPSHIHM-NTEUORMPSA-N 198.225 2.538 30 40 AFEB N#Cc1cc(-c2ccccc2F)ccn1 117572643 FXPJTTSTXIPUKL-UHFFFAOYSA-N 198.200 2.759 30 40 AFEB CC[C@H](C)C(=O)C#Cc1ccccc1 307700737 QUZQJKNRRZQEHE-NSHDSACASA-N 186.254 2.653 30 40 AFEB CCCCCC#CC(OCC)OCC 2579227 YKXAYRBNHIHDSI-UHFFFAOYSA-N 198.306 2.969 30 40 AFEB C=C(C)C(=O)c1cc(F)ccc1C 86022650 VZNHGZFHBQAIDY-UHFFFAOYSA-N 178.206 2.893 30 40 AFEB N#CCCCC(=O)c1ccccc1F 2378526 KSQLORVFWCKKDW-UHFFFAOYSA-N 191.205 2.702 30 40 AFEB C#Cc1ccnc2c(C)cccc12 685936946 DFTGHYHDVVFBBK-UHFFFAOYSA-N 167.211 2.525 30 40 AFEB C=C(Cl)CCCCC#N 2567413 OVPUOQKJMREELS-UHFFFAOYSA-N 143.617 2.823 30 40 AFEB CC(C)[C@@H](C=O)c1ccccc1 32006109 UKEXEDXJYSMZGZ-LLVKDONJSA-N 162.232 2.625 30 40 AFEB endogenous,in-man CC1=CC(=O)[C@]2(C)C(C)=C(C)[C@@]12C 1714883 FZNJZNVVPAGUNB-NEPJUHHUSA-N 176.259 2.878 30 40 AFEB CC(C)(C)N[C@H](C#N)c1ccccc1 19987082 GIVHIYFKZQXZMH-LLVKDONJSA-N 188.274 2.639 30 40 AFEB C=CCc1cc(F)cc(OCC)c1 95731773 RCWNIKBRRVJZCI-UHFFFAOYSA-N 180.222 2.953 30 40 AFEB C/C=C/C(=O)c1cccc(F)c1OC 306189456 VKTRCHDIHMIYES-HWKANZROSA-N 194.205 2.593 30 40 AFEB F/C(=C\C(F)(F)F)C(F)(F)F 64370166 YIFLMZOLKQBEBO-UPHRSURJSA-N 182.038 2.964 30 40 AFEB CC(C)=CC(=O)c1cccs1 115560231 SIPQXTVHRCHUQM-UHFFFAOYSA-N 166.245 2.897 30 40 AFEB C=CCCOCc1ccccc1 13380337 ULKSBGIGDZIKCL-UHFFFAOYSA-N 162.232 2.779 30 40 AFEB N/N=C1\C=Cc2cccc3cccc1c23 17002763 HPLDEWYDQJJTIC-NTCAYCPXSA-N 194.237 2.529 30 40 AFEB C=CCc1ccc(F)cc1OCC 95730435 AVZYDYQRGUDXMU-UHFFFAOYSA-N 180.222 2.953 30 40 AFEB C=C1/C(=N/OC)C[C@H]2C[C@H]1C2(C)C 100735693 UFNUJHYLENNBLC-JARRNNGKSA-N 179.263 2.611 30 40 AFEB C=CC[C@@H]1C=CC[C@@H](CC=C)[N+]1(C)C 1446475 IAZILPDUJDGUJD-CHWSQXEVSA-N 192.326 2.912 30 40 AFEB Cc1ccc(C#N)c2c1CC(C)(C)O2 4105208 SVJIVJRWZSQOGU-UHFFFAOYSA-N 187.242 2.580 30 40 AFEB CCc1cc(C)n(C(C)C)c1C#N 78405247 BYGHZIYAIHNWNL-UHFFFAOYSA-N 176.263 2.812 30 40 AFEB C=C/C=C\c1ccc(C#N)cc1 95611663 QFYKYAGITJDQMX-ARJAWSKDSA-N 155.200 2.757 30 40 AFEB C=C(C)c1cccc(C(C)(C)N)c1 34349761 DWDJGSQWSMJSGV-UHFFFAOYSA-N 175.275 2.914 30 40 AFEB Cn1cc(C#N)c2ccc(Cl)cc21 82588419 SUPIYOSEYPDFDQ-UHFFFAOYSA-N 190.633 2.703 30 40 AFEB Cc1ccc(C)c(C[C@H](C)C=O)c1 2046168 HHNSFHNQSOZTOG-JTQLQIEISA-N 176.259 2.681 30 40 AFEB CCC#CCCC(C)C 2579211 ZDXUMWBWHSCWBK-UHFFFAOYSA-N 124.227 2.836 30 40 AFEB C=C(c1ccccc1)C(F)F 72265664 RFVHKBGPIPZPOW-UHFFFAOYSA-N 154.159 2.965 30 40 AFEB CC[P+](C)(C)c1ccccc1 73310756 NLEQFCWFAXXUGP-UHFFFAOYSA-N 167.212 2.609 30 40 AFEB Cc1oc(N)c(C#N)c1-c1ccccc1 82531175 JIATZEPUEOXNGC-UHFFFAOYSA-N 198.225 2.709 30 40 AFEB Cc1ccc(CC2(C#N)CC2)cc1 148177843 QBTGWJVZMQYRDE-UHFFFAOYSA-N 171.243 2.841 30 40 AFEB N#Cc1cnc2ccc(Cl)cc2c1 72242838 DSTLUHCGCLXVMW-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB C[C@@H](C#N)c1c(F)cccc1F 88613634 UNLFKQPALDWERQ-LURJTMIESA-N 167.158 2.592 30 40 AFEB in-vitro C=C(C)C(=O)c1ccc(OC)cc1C 234879081 JLZNHDSGSLQTPY-UHFFFAOYSA-N 190.242 2.762 30 40 AFEB C=CCCC(=O)c1ccccc1 1600453 KYGSYTRHCDNSGS-UHFFFAOYSA-N 160.216 2.836 30 40 AFEB CC(C)C(C)(C#N)C(C)C 2524291 XSQHUYDRSDBCHN-UHFFFAOYSA-N 139.242 2.828 30 40 AFEB in-vitro N#CC[C@H](C#N)c1ccc(Cl)cc1 41205129 HDKXIEAROJEEDG-SECBINFHSA-N 190.633 2.861 30 40 AFEB Cc1ccc([C@H](C#N)C(=O)C2CC2)cc1 49811977 RPXCMLONPOGVFU-LBPRGKRZSA-N 199.253 2.581 30 40 AFEB C#CCOc1cccc2ccccc12 2017277 SQUJYDFTMPTTLT-UHFFFAOYSA-N 182.222 2.852 30 40 AFEB C/C=C/C#CC#C/C=C\c1ccco1 111488304 GRBKWAXRYIITKG-DFMWGIFQSA-N 182.222 2.876 30 40 AFEB CC(=O)/C=C/C=C/c1ccccc1 1761712 PRNUCJKOERXADE-YLNKAEQOSA-N 172.227 2.845 30 40 AFEB endogenous,in-man Nc1ccc(C#Cc2ccccc2)cc1 2534485 ODFQRHOQXHVJTQ-UHFFFAOYSA-N 193.249 2.669 30 40 AFEB N#CCCOc1ccccc1Cl 3227390 LIGZTIPTDBFRLE-UHFFFAOYSA-N 181.622 2.632 30 40 AFEB CCCCCCC[C@H](C)CN 100588075 YUHZZTIELHYAAB-JTQLQIEISA-N 157.301 2.942 30 40 AFEB in-vitro CC(C)C(=O)c1ccc(C#N)c(F)c1 307542153 YXGJREBUAZSUJM-UHFFFAOYSA-N 191.205 2.536 30 40 AFEB [N-]=[N+]=Nc1ccc(F)c([N+](=O)[O-])c1 15020107 VCTBSHQJICJJFV-UHFFFAOYSA-N 182.114 2.676 30 40 AFEB in-vitro CCC/C=N/C(CCC)=N\C 18192065 FSIWULWDBWWHOK-LMMFKTOUSA-N 154.257 2.686 30 40 AFEB C=C(C)Cc1cccs1 95727340 YPCXWPVNRZCHLL-UHFFFAOYSA-N 138.235 2.867 30 40 AFEB C=C(C)CC[C@H](OC(C)=O)C(=C)C 3132328 DYOVYOHBIWPENG-NSHDSACASA-N 182.263 2.851 30 40 AFEB C=CCc1ccccc1OCC 34310626 PWELCSAEYLPLQB-UHFFFAOYSA-N 162.232 2.814 30 40 AFEB CCCCCCCCn1ccc(N)n1 100412395 ISSXHMIKFCPRAZ-UHFFFAOYSA-N 195.310 2.826 30 40 AFEB C=CCCc1ccc(C(=O)O)cc1 2579567 BSXPMRFSNMSKMC-UHFFFAOYSA-N 176.215 2.503 30 40 AFEB CCCc1ccc(C#N)n1CCC 226025686 MTNMLYCTMQTZEU-UHFFFAOYSA-N 176.263 2.722 30 40 AFEB O/N=C/c1ccc(C(F)(F)F)cc1 1855603 MNDYDYTXPOFXLS-LFYBBSHMSA-N 189.136 2.514 30 40 AFEB in-vitro N#CC[C@@H]1C[C@H]1c1ccccc1 95093977 PIGHKMGUJVDMEM-MNOVXSKESA-N 157.216 2.704 30 40 AFEB C#Cc1ccc2c(c1)CCCC2 95938296 VWGFOJGZFLPNDI-UHFFFAOYSA-N 156.228 2.547 30 40 AFEB C=C(C)[C@@H]1CC[C@@H](C)CC1=O 100075758 RMIANEGNSBUGDJ-BDAKNGLRSA-N 152.237 2.568 30 40 AFEB endogenous,in-man CCn1c(C#N)ccc1CC(C)C 226022677 OKJWFTLLPVAEME-UHFFFAOYSA-N 176.263 2.578 30 40 AFEB C=C(C)CCC[C@@H](C)CC=O 6036298 KQZAHMIZMBERJX-SNVBAGLBSA-N 154.253 2.958 30 40 AFEB biogenic,in-vitro Cc1cc(C)c(C#N)c(OC(C)C)c1 96526161 YUZSNQNKPFHECF-UHFFFAOYSA-N 189.258 2.962 30 40 AFEB C/C(=N/O)C1=CC(C)(C)CCC1 100667584 YWDQZPNNZBJOIM-FLIBITNWSA-N 167.252 2.973 30 40 AFEB O=CCC(=O)c1cccc2ccccc12 101836009 KCKPOTAUKYJUEG-UHFFFAOYSA-N 198.221 2.612 30 40 AFEB CC(=O)/C=C/C1CCCCC1 18045423 PZJXLLHDHUDWFH-BQYQJAHWSA-N 152.237 2.712 30 40 AFEB COc1ccc2cccc(C#N)c2c1 71256865 CTAKVWPTULZNMM-UHFFFAOYSA-N 183.210 2.720 30 40 AFEB in-vitro C[C@@H](CCNCCC#N)CC(C)(C)C 1687205 GSPJSOVZKKTUKP-NSHDSACASA-N 196.338 2.952 30 40 AFEB N#C[C@H]1SCCc2ccccc21 2385362 FENGQBWPTISRMX-SNVBAGLBSA-N 175.256 2.541 30 40 AFEB C=CC/C(C)=C/C 2564165 JBVMSEMQJGGOFR-FNORWQNLSA-N 96.173 2.529 30 40 AFEB CC1=C(C)C[C@H](C=O)[C@@H](C)C1 5375930 BJCRWNCKQBPGHU-VHSXEESVSA-N 152.237 2.568 30 40 AFEB C=C(c1ccccc1)[C@@H]1CCCNC1 72208082 CXLSCLSPJRRZSP-CYBMUJFWSA-N 187.286 2.699 30 40 AFEB c1ccc2cc(C[C@@H]3CO3)ccc2c1 34446336 UKFXIJGSHYFEJE-CYBMUJFWSA-N 184.238 2.781 30 40 AFEB in-vitro C=C[C@H](C)S[C@@H](C)C=C 95877983 KWASXKMRCQKZAF-YUMQZZPRSA-N 142.267 2.869 30 40 AFEB CC/C(=N/O)c1ccc(C)cc1 102017682 KJRGLBSIKSRFMS-KHPPLWFESA-N 163.220 2.583 30 40 AFEB C#CC12CCC(CC1)C2(C)C 575423910 SMPPPOQHZSAKTC-UHFFFAOYSA-N 148.249 2.836 30 40 AFEB CC(C)(C)C(=O)c1ccccc1C#N 2514224 SENZRNCWZAQBNT-UHFFFAOYSA-N 187.242 2.787 30 40 AFEB CCCC[C@@H](C#N)CC 1677097 WYYVVEWZSRVHNF-QMMMGPOBSA-N 125.215 2.726 30 40 AFEB Cc1cccc(-n2cccc2)c1C#N 4054815 AETXVNCCZNCMLB-UHFFFAOYSA-N 182.226 2.657 30 40 AFEB CC(C)(C)n1cc(C#N)c2cccnc21 33978637 XNYXASRSZHETNP-UHFFFAOYSA-N 199.257 2.663 30 40 AFEB in-vitro C=C[C@H](C)C1([C@@H](C)C=C)CCCN1 6007568 YDPYYBBFZHBWCS-QWRGUYRKSA-N 179.307 2.753 30 40 AFEB C=CCC1(C=O)CCCCC1 32501075 HPJQHAKEQZQQCL-UHFFFAOYSA-N 152.237 2.712 30 40 AFEB C=C1[C@@H]2CC[C@H](C2)C1(C)C 100020478 CRPUJAZIXJMDBK-RKDXNWHRSA-N 136.238 2.999 30 40 AFEB biogenic,in-man C[C@]1(CCC#N)CCC(=N)C=C1O 104081660 RLKUDMPQDSNPFQ-JTQLQIEISA-N 178.235 2.552 30 40 AFEB CN(C)N=C1C[C@H]2CC[C@@]1(C)C2(C)C 252427218 WWWRFMZVFNRLOC-BXKDBHETSA-N 194.322 2.750 30 40 AFEB N#Cc1cccc(C2CC2)c1F 1250036217 LKHYKIDFBGYGHV-UHFFFAOYSA-N 161.179 2.575 30 40 AFEB CC(C)(C)c1csc(CC#N)n1 164978 UQISVQVOVFZPGU-UHFFFAOYSA-N 180.276 2.507 30 40 AFEB CC(=O)CC[C@H](C#N)c1ccccc1 1725018 RNBFYSSNUPZCDQ-GFCCVEGCSA-N 187.242 2.663 30 40 AFEB C=CCCC/C=C/CN1CCCC1 5377209 BHPAJQFGKLIYBS-VOTSOKGWSA-N 179.307 2.995 30 40 AFEB C=CC[C@@H](O)c1cc(F)ccc1C 52138876 IKOYORQFWXQXMT-LLVKDONJSA-N 180.222 2.744 30 40 AFEB C#Cc1cc(Cl)cc(Cl)c1 62605406 QVJKOUQZOSCKNE-UHFFFAOYSA-N 171.026 2.975 30 40 AFEB in-vitro COc1cccc(C(=O)C=C(C)C)c1 117873082 FVEJMYPGWSGHCS-UHFFFAOYSA-N 190.242 2.844 30 40 AFEB C#CCSc1nc2ccccc2o1 2471279 KQMNAZBTAYXPGG-UHFFFAOYSA-N 189.239 2.553 30 40 AFEB O/N=C/c1ccc(-c2ccccc2)o1 5003588 GLCZLSZSLPOQPJ-XYOKQWHBSA-N 187.198 2.755 30 40 AFEB Cc1ccc(Cl)c(CC=O)c1F 43502217 MGPNWSNUKDKEBZ-UHFFFAOYSA-N 186.613 2.529 30 40 AFEB N#CCCOc1ccc(Cl)cc1F 95734180 YYMSBFOYQOXXRN-UHFFFAOYSA-N 199.612 2.772 30 40 AFEB CC(C)n1c(CC#N)nc2ccccc21 75973578 CPJOZZNFICMUAT-UHFFFAOYSA-N 199.257 2.683 30 40 AFEB Cc1ccc2c(CC#N)c[nH]c2c1 1594070 QJQHTXRQOBKWBU-UHFFFAOYSA-N 170.215 2.542 30 40 AFEB in-vitro C=CCCc1ccc(C#N)cc1 2245342 WNIAOHACTUJSLN-UHFFFAOYSA-N 157.216 2.677 30 40 AFEB CC(C)C(=O)C1=CCCCC1 5358781 CZUHTUVRLZFIGP-UHFFFAOYSA-N 152.237 2.712 30 40 AFEB CC1(C)O[C@H]1c1ccccc1 38171334 GIMKHGWDFQQNSB-VIFPVBQESA-N 148.205 2.537 30 40 AFEB in-vitro CC(C)=CC(=O)C#Cc1ccccc1 306424616 IPKSOUDQDJBXLH-UHFFFAOYSA-N 184.238 2.573 30 40 AFEB C=CC(=O)c1c(C)cc(C)cc1C 1651953 IBJWXTUFSRKENY-UHFFFAOYSA-N 174.243 2.981 30 40 AFEB N#Cc1ccc2c3c(cccc13)CC2 40545902 SAMBTDSIZXPXBA-UHFFFAOYSA-N 179.222 2.810 30 40 AFEB C=C(C)C(=O)c1cccc(F)c1F 169177195 VPCATSHJCUIAGZ-UHFFFAOYSA-N 182.169 2.724 30 40 AFEB O/N=C/c1cccc2ccccc12 4705956 FCTGROAUXINHMH-XYOKQWHBSA-N 171.199 2.648 30 40 AFEB Cc1ccc(/C(=N\O)C(C)C)cc1 5212461 GLQOPJYXSPYGOX-QXMHVHEDSA-N 177.247 2.829 30 40 AFEB CC(=O)/C=C\c1c[nH]c2ccccc12 5829210 YJRJWAUDTYJBNF-SREVYHEPSA-N 185.226 2.770 30 40 AFEB CCCCCCC#CC(=O)OCC 1732441 BFZNMUGAZYAMTG-UHFFFAOYSA-N 182.263 2.523 30 40 AFEB endogenous,in-man COc1ccc(OC)c([C@@H](C)S)c1 20476548 FOQLZZOXMWEGGH-SSDOTTSWSA-N 198.287 2.695 30 40 AFEB CC(C)[C@H](C=O)c1ccc(F)cc1 32007415 QZUYOLXSBQPTQE-NSHDSACASA-N 180.222 2.764 30 40 AFEB in-vitro C=C(CC)CCC 2564067 TWCRBBJSQAZZQB-UHFFFAOYSA-N 98.189 2.753 30 40 AFEB O=C1CCC2=C1CCc1ccccc12 3132155 BAMJWCXNFRTOCG-UHFFFAOYSA-N 184.238 2.749 30 40 AFEB Cc1cccc(C)c1OCCS 19414397 KAOZNHJSLBFKBP-UHFFFAOYSA-N 182.288 2.612 30 40 AFEB CCc1cccc(OCCS)c1 41202179 UPKTYNFEKLZHLT-UHFFFAOYSA-N 182.288 2.558 30 40 AFEB N#Cc1ccc2ccccc2c1F 71256596 GAAFOMFKLPAVPB-UHFFFAOYSA-N 171.174 2.851 30 40 AFEB C=CCc1ccccc1F 71795125 JWEOGDXJDCCGEP-UHFFFAOYSA-N 136.169 2.554 30 40 AFEB C=C1N(C)c2ccc(N)cc2C1(C)C 100082220 WHPVQSTYFPPYCQ-UHFFFAOYSA-N 188.274 2.510 30 40 AFEB in-vitro O=C[C@@H]1CCCC[C@H]1C(F)(F)F 108292785 AXHIJORMRSTCSN-NKWVEPMBSA-N 180.169 2.554 30 40 AFEB COc1cc(C#N)c2ccccc2c1 71256858 QVJHGGIMACPXDE-UHFFFAOYSA-N 183.210 2.720 30 40 AFEB CC1(C)/C(=N/O)[C@H]2CC[C@@]1(C)C2 103612103 DSCSHWGXLOCSTC-SPZLPTGJSA-N 167.252 2.663 30 40 AFEB CCC/C=C1/CCCCC1=O 2044194 MYSLPKPAMDRDGE-TWGQIWQCSA-N 152.237 2.856 30 40 AFEB C=C[C@]1(C)Cc2ccccc21 68568773 GDZATTDLLHPFOS-LLVKDONJSA-N 144.217 2.686 30 40 AFEB C=C(C)[C@H](N)c1ccc(F)c(F)c1 86025154 KPUZIFKPEXQWEJ-JTQLQIEISA-N 183.201 2.541 30 40 AFEB in-vitro C[C@H](CC#N)NC1CCCCCC1 37871372 JBLFNHZIMWDURE-SNVBAGLBSA-N 180.295 2.601 30 40 AFEB in-vitro C=C(C)Cc1cc(F)cc(OC)c1 43208731 HTDLBBSHWRRRJY-UHFFFAOYSA-N 180.222 2.953 30 40 AFEB ON=Cc1ccc(Cl)cc1Cl 242592229 ONJQBRVMFRQQIG-UHFFFAOYSA-N 190.029 2.802 30 40 AFEB CC(C)=CC(=O)c1ccccc1C#N 306171392 AWFMRBORCDXFFH-UHFFFAOYSA-N 185.226 2.707 30 40 AFEB Cc1c(C#N)cccc1C(F)(F)F 2382295 HXGUSYYIWFJFGY-UHFFFAOYSA-N 185.148 2.886 30 40 AFEB in-vitro CC(=O)/C=C/c1cc(Cl)ccc1O 16954451 JJJFJYKYPLNQEB-NSCUHMNNSA-N 196.633 2.648 30 40 AFEB C=CCc1ccc(OCC)c(F)c1 95730445 ZAFLVPIQXPFLGV-UHFFFAOYSA-N 180.222 2.953 30 40 AFEB C=CC[C@@]1(/C=N/O)CCOC(C)(C)C1 13151909 GKJAJIHVAWHLHQ-LWMMSDEHSA-N 197.278 2.598 30 40 AFEB COc1ccc([C@@H](C)S)cc1OC 20476494 QKEGKACJCVRGMU-SSDOTTSWSA-N 198.287 2.695 30 40 AFEB Cc1ccc(C)c(/N=N\C(C#N)C#N)c1 100435173 KUVLTQSSNHTLGP-PFONDFGASA-N 198.229 2.803 30 40 AFEB C=CCO[C@H]1C[C@@H]2C[C@@H]1[C@H]1CC=C[C@H]21 100973069 CJBBUKCSNYALMD-OFTGVCEQSA-N 190.286 2.790 30 40 AFEB N#Cc1[nH]c2ccccc2c1Cl 72190688 ZJPXWLZSUROYHX-UHFFFAOYSA-N 176.606 2.693 30 40 AFEB N#Cc1ccc(OCC2CCC2)cc1 83838992 ARWBTDHNLVFRJD-UHFFFAOYSA-N 187.242 2.737 30 40 AFEB CC(=O)/C=C(O)/C=C/c1ccccc1 104260300 FIJBWLCUNYRCGK-GHYOLMRSSA-N 188.226 2.731 30 40 AFEB CCCCCCCSC(N)=S 1669928 HYHLFXILFCBPOJ-UHFFFAOYSA-N 191.365 2.934 30 40 AFEB C=C(C)CCC[C@H](C)CC=O 6020521 KQZAHMIZMBERJX-JTQLQIEISA-N 154.253 2.958 30 40 AFEB O=CCCc1c(F)cccc1Cl 19682836 ZIHFMCKJCADUMG-UHFFFAOYSA-N 186.613 2.611 30 40 AFEB in-vitro C#C[C@@H](O)c1ccc2ccccc2c1 34545870 BYAIKLOFKVUBLZ-CYBMUJFWSA-N 182.222 2.506 30 40 AFEB CC(=O)C1=CCC(=C(C)C)C1 1677916 CGJITSGJZMOQEU-UHFFFAOYSA-N 150.221 2.632 30 40 AFEB biogenic,in-vitro C=C(C)COc1cccc(C#N)c1 19442298 XRGVAQSOKYQUED-UHFFFAOYSA-N 173.215 2.513 30 40 AFEB CC(C)Nc1cccc(F)c1C#N 35134922 KQJZXZKYVZLPAO-UHFFFAOYSA-N 178.210 2.518 30 40 AFEB Cc1cccc([C@@H](C)S)c1 41046971 AKTHUHMWYNDROE-MRVPVSSYSA-N 152.262 2.986 30 40 AFEB C[C@@H]1C=CC[C@](C)(C#N)C1 1569019 BFXRUJXGHHYJAB-BDAKNGLRSA-N 135.210 2.502 30 40 AFEB CCc1cccc2c(/C=N/O)c[nH]c12 6509614 QAIIYIRPHUYFQF-NTUHNPAUSA-N 188.230 2.538 30 40 AFEB CCCCCCCC[C@@H]1CCNC1=O 100494637 DCJNYALXUXHQGE-LLVKDONJSA-N 197.322 2.873 30 40 AFEB CCCCCCCCCCCNN 104396743 YHTQKJJDMAPMSS-UHFFFAOYSA-N 186.343 2.981 30 40 AFEB C=CC[C@H](C#Cc1ccccc1)N(C)C 2258857 JNNCNNLHVBNIMH-CQSZACIVSA-N 199.297 2.544 30 40 AFEB C=CC[C@@H](C=O)c1ccccc1 38611873 PBWQZEMADHTUIF-NSHDSACASA-N 160.216 2.545 30 40 AFEB endogenous,in-man C=CCc1ccc(OC)cc1C 43208820 UIZZSBQSGMWYKC-UHFFFAOYSA-N 162.232 2.732 30 40 AFEB CC(C)=CC(=O)c1cccc(C#N)c1 306820329 IRGFFVCYYVKXHZ-UHFFFAOYSA-N 185.226 2.707 30 40 AFEB C=C(C)COc1ccc(F)cc1 4106718 BGCMCUMAIKYHID-UHFFFAOYSA-N 166.195 2.781 30 40 AFEB Cc1ccc(CCCC=O)cc1C 19728723 KPQWIOUGNJXDRY-UHFFFAOYSA-N 176.259 2.825 30 40 AFEB in-vitro CC(C)CCOc1ccccc1C#N 19805102 NEJQFRBMKYYJEV-UHFFFAOYSA-N 189.258 2.983 30 40 AFEB CC(=O)/C=C(/C)Nc1ccc(C)cc1 17837120 ZQKBPMZILMKBHJ-NTMALXAHSA-N 189.258 2.900 30 40 AFEB C=CC[C@H]1C=CC[C@H](CC=C)[N+]1(C)C 4320777 IAZILPDUJDGUJD-STQMWFEESA-N 192.326 2.912 30 40 AFEB CC1(C)CC(=O)C=C(NC(C)(C)C)C1 5114505 KVPZZJLYVGRSMH-UHFFFAOYSA-N 195.306 2.648 30 40 AFEB [N-]=[N+]=Nc1c(F)cccc1F 35854893 XPVKWBQVANKPLZ-UHFFFAOYSA-N 155.107 2.907 30 40 AFEB in-vitro C/C=C/C(=O)c1ccc(F)c(C)c1 42394609 SXOWLDQMGJZAMX-ONEGZZNKSA-N 178.206 2.893 30 40 AFEB Cc1n[nH]c(C)c1-c1ccc(C#N)cc1 3848367 VIXKPKAUDPKELV-UHFFFAOYSA-N 197.241 2.565 30 40 AFEB CC(C)[C@@]1(C#N)CCOC(C)(C)C1 5216292 RUQLWZBBBBYOAH-NSHDSACASA-N 181.279 2.741 30 40 AFEB Fc1cc(Cl)cc(CCS)c1 95729286 ADNATJMNKASNSX-UHFFFAOYSA-N 190.670 2.951 30 40 AFEB ON=Cc1ccc(C(F)(F)F)cc1 252470020 MNDYDYTXPOFXLS-UHFFFAOYSA-N 189.136 2.514 30 40 AFEB CCc1oc2ccccc2c1/C=N/O 4218435 BUKQODPEAREPPX-KPKJPENVSA-N 189.214 2.803 30 40 AFEB in-vitro CC1=CC(=O)C[C@H](C(C)C)C1 4416595 XHJJEWBMBSQVCJ-SECBINFHSA-N 152.237 2.568 30 40 AFEB in-vitro C=C(C)COc1ccccc1C 2167508 FDZKQPOWASAWRS-UHFFFAOYSA-N 162.232 2.950 30 40 AFEB N#Cc1csnc1-c1ccccc1 3637492 LKHZZEODTDWANF-UHFFFAOYSA-N 186.239 2.682 30 40 AFEB C/C(=N\O)C1=CC(C)(C)CCC1 4728524 YWDQZPNNZBJOIM-DHZHZOJOSA-N 167.252 2.973 30 40 AFEB C#Cc1cccc(F)c1C(F)(F)F 97436581 VDKRXIZSKMGQKQ-UHFFFAOYSA-N 188.123 2.826 30 40 AFEB COc1cccc2c(C#N)cccc12 34070441 IFDIAPORDJTSKP-UHFFFAOYSA-N 183.210 2.720 30 40 AFEB C=CCCCOCC[C@@H]1CCCCN1 42771734 ZTLNWCJQNFUSHX-LBPRGKRZSA-N 197.322 2.501 30 40 AFEB C=C/C(C)=C/C(=O)C=C(C)C 118118334 XUINKEIPBTYUJP-VQHVLOKHSA-N 150.221 2.654 30 40 AFEB CCCCc1ccc(C#N)n1CC 226026444 UNPWLKRAGCPNMP-UHFFFAOYSA-N 176.263 2.722 30 40 AFEB O=C1C=CC[C@@H](c2ccccc2)C1 72209367 VXDPCLQPBZKKSK-LLVKDONJSA-N 172.227 2.689 30 40 AFEB CSc1ccc(C#N)c(Cl)c1 61855659 GYENKVXDBQJXND-UHFFFAOYSA-N 183.663 2.934 30 40 AFEB in-vitro N#CCCCc1ccsc1 69766499 OBBXIVWULHMUBX-UHFFFAOYSA-N 151.234 2.594 30 40 AFEB in-vitro CC#Cc1cc(C#CC)cc(C#CC)c1 199924028 JPESOWAMJACNJV-UHFFFAOYSA-N 192.261 2.801 30 40 AFEB O=C[C@H]1CCCCc2ccccc21 74942569 RQORLPGPBSEBHQ-LLVKDONJSA-N 174.243 2.696 30 40 AFEB in-vitro C=C[C@]1(O)C[C@H](C(C)C)CC[C@H]1C 245239397 IOMIBDMBFPJMKN-UTUOFQBUSA-N 182.307 2.996 30 40 AFEB CCCCCCCCC#CCO 1587384 BRZOPVQIKCYZBJ-UHFFFAOYSA-N 168.280 2.733 30 40 AFEB Cc1cccc(NCCC#N)c1C 3886735 XUIZSHFDUYDHSY-UHFFFAOYSA-N 174.247 2.629 30 40 AFEB in-vitro C=CC[C@H](O)c1cc(C)cc(C)c1 15441074 ONIRIVZVMDNXGK-LBPRGKRZSA-N 176.259 2.913 30 40 AFEB CC1=C2CCCC[C@H]2CCC1=O 5497483 BQEMOFCSORNWQA-VIFPVBQESA-N 164.248 2.856 30 40 AFEB COc1c(C#N)sc2ccccc12 1383220 XOMAJBZLBPALSF-UHFFFAOYSA-N 189.239 2.782 30 40 AFEB CC[C@@H](C#N)[C@@H]1C=CCCC1 5080616 SSGJUMZBGPZEFP-VHSXEESVSA-N 149.237 2.892 30 40 AFEB C=CC[C@@H](O)c1cc(C)cc(C)c1 15441076 ONIRIVZVMDNXGK-GFCCVEGCSA-N 176.259 2.913 30 40 AFEB C=C(C)c1ccccc1NC(C)=O 39244610 AWABDKOOTXOIAM-UHFFFAOYSA-N 175.231 2.678 30 40 AFEB CCOC[C@H](C#N)C1CCCCC1 96526844 YQQHYVBKMCCQJD-NSHDSACASA-N 181.279 2.743 30 40 AFEB CC[C@@H]1S[C@@H](C)C/C(=N/O)[C@@H]1C 100726862 YHVCTXUGBPVHTM-WTAUHWNOSA-N 187.308 2.757 30 40 AFEB CCCCCC/C=N\N(C)C 104046374 UMHVJTNVQIDHDE-KTKRTIGZSA-N 156.273 2.504 30 40 AFEB C=C(C)c1ccc(C)c(O)c1C#N 230508419 RPOHYVPZGACNDF-UHFFFAOYSA-N 173.215 2.605 30 40 AFEB C=CCSc1ccc(OC)c(N)c1 85395248 MLIVARUCWAKNJY-UHFFFAOYSA-N 195.287 2.556 30 40 AFEB CC(C)c1ccc(/C=N/O)cc1 17326545 NVKXBDITZDURNJ-YRNVUSSQSA-N 163.220 2.618 30 40 AFEB in-vitro C=C(C)C(=O)c1sccc1C 169169621 JUZDGWXIIHVYHC-UHFFFAOYSA-N 166.245 2.815 30 40 AFEB N#Cc1ccc(OCC2=CCC2)cc1 217793409 CYZJAHYLVNZRDS-UHFFFAOYSA-N 185.226 2.657 30 40 AFEB C=CCSC1=NC(C)=CC(C)(C)N1 4039872 SRQOZGZXFNFEPR-UHFFFAOYSA-N 196.319 2.547 30 40 AFEB C#C[C@H](N(C)C)C(C)(C)CCCC 31613480 WCBDMDRUNWLPET-NSHDSACASA-N 181.323 2.766 30 40 AFEB C=CC/C=C(/C)CC 83312333 DOGRYWZHOBYUMD-FPLPWBNLSA-N 110.200 2.919 30 40 AFEB CC(C)[C@@H]1CC[C@H](C)/C(=C/O)C1=O 100365497 YIQAYHQJSPWHMX-OFIHOCPVSA-N 182.263 2.700 30 40 AFEB CC1=C(C)C[C@@H](C=O)[C@@H](C)C1 4027417 BJCRWNCKQBPGHU-UWVGGRQHSA-N 152.237 2.568 30 40 AFEB biogenic C=CC[C@@H](O)c1ccc(C)c(C)c1 15441072 MMAWMMNRFHGPPW-GFCCVEGCSA-N 176.259 2.913 30 40 AFEB C#Cc1ccc(C(F)(F)F)cc1F 66319039 ZRNWLVCODHSSTQ-UHFFFAOYSA-N 188.123 2.826 30 40 AFEB CC(C)Oc1cccc(CCS)c1 95729270 DKSDHNYDKGAMOR-UHFFFAOYSA-N 196.315 2.946 30 40 AFEB CCC/C=N\C(CCC)=N/C 104053844 FSIWULWDBWWHOK-QCTTUENDSA-N 154.257 2.686 30 40 AFEB N#CC1(Cc2cccc(F)c2F)CC1 306465297 BDIXAISAIKLEHJ-UHFFFAOYSA-N 193.196 2.811 30 40 AFEB CC(C)/C(=N/O)c1ccccc1 12341215 XGGRPWHGTGIDPM-KHPPLWFESA-N 163.220 2.521 30 40 AFEB C/C=C/C(=O)c1cccc(F)c1 42394510 WOPWSMAIPHYDJK-DUXPYHPUSA-N 164.179 2.585 30 40 AFEB Cc1ccc(F)c(OCCCC#N)c1 78946282 VRLKYFDDTOOHPZ-UHFFFAOYSA-N 193.221 2.817 30 40 AFEB CCCCCCCC[C@H]1CCNC1=O 100494638 DCJNYALXUXHQGE-NSHDSACASA-N 197.322 2.873 30 40 AFEB CC[C@H]1S[C@@H](C)C/C(=N/O)[C@@H]1C 100726861 YHVCTXUGBPVHTM-LKAZCCPPSA-N 187.308 2.757 30 40 AFEB CC/C(=N\[N+](C)(C)C)c1ccccc1 4984523 DXEAOCQFJGXCRN-OUKQBFOZSA-N 191.298 2.507 30 40 AFEB O=C(/C=C\c1ccncc1)c1ccco1 32016847 GDDOEQSZYMBMAZ-ARJAWSKDSA-N 199.209 2.571 30 40 AFEB N#CC1(c2ccc(F)cc2F)CCC1 75933879 FWBCQKLSRKGVJV-UHFFFAOYSA-N 193.196 2.910 30 40 AFEB CCC[C@H](C#N)C(=O)c1ccsc1 86314330 RBKAHDVCLGWJML-MRVPVSSYSA-N 193.271 2.871 30 40 AFEB C[C@H]1CC[C@@](C)(C#N)C1(C)C 215312146 WCGIPBBSLDCJGU-WPRPVWTQSA-N 151.253 2.972 30 40 AFEB CC(C)c1nc2ccccc2n1CC#N 31936356 KULAWHHVYHMVIY-UHFFFAOYSA-N 199.257 2.683 30 40 AFEB in-vitro Cc1c(F)cc(F)c(C#N)c1Cl 75629619 PMDNLGFQJQJMMX-UHFFFAOYSA-N 187.576 2.798 30 40 AFEB C[C@@]12CC[C@H](C/C1=N/O)[C@@]2(C)CC#N 100746584 FGPNWCOUEXKKAK-GNUINJCPSA-N 192.262 2.557 30 40 AFEB N#Cc1ccc(-c2cccnc2)cc1 1437370 GJSLIWQSMSAADF-UHFFFAOYSA-N 180.210 2.620 30 40 AFEB COc1ccc(/C(C)=C/C(C)=O)cc1 4701689 HFUPMRKRTANEQU-CMDGGOBGSA-N 190.242 2.688 30 40 AFEB Cc1ccc(C2=CC(=O)CC2)cc1 32006653 MFJWMYNWJWHZGX-UHFFFAOYSA-N 172.227 2.741 30 40 AFEB in-vitro C=CCOC(=O)[C@H](CC)CC(C)C 2042422 VXHYRYVDGJHBJL-SNVBAGLBSA-N 184.279 2.788 30 40 AFEB C=C(C)C(=O)c1c[nH]c2ccccc12 34454672 UAXNAAGIMZSAOW-UHFFFAOYSA-N 185.226 2.927 30 40 AFEB in-vitro C=CC#CCCCCC 2528342 PQTWNYIRLGTLFQ-UHFFFAOYSA-N 122.211 2.756 30 40 AFEB C/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C 4266218 SKKCFBLYKSFIAM-ZGYDDTJLSA-N 178.275 2.958 30 40 AFEB CCSC#C[N+](CC)(CC)CC 5715593 LMIMACQCQHLFLN-UHFFFAOYSA-N 186.344 2.534 30 40 AFEB CC(=O)/C=C\c1cccc(N=S)c1 12495774 KOHZLWLARBLXOT-WAYWQWQTSA-N 191.255 2.651 30 40 AFEB Cc1ccc2nc(CC#N)cc(C)c2c1 95096694 BTCSZCOYTPVVIO-UHFFFAOYSA-N 196.253 2.918 30 40 AFEB C#Cc1cc(F)ccc1C(F)(F)F 97436580 CRFQPPFJRPYXLH-UHFFFAOYSA-N 188.123 2.826 30 40 AFEB CCCCCCCC/N=[N+](/C)[O-] 1715986 PTJKOGLRCNFJPB-KHPPLWFESA-N 172.272 2.939 30 40 AFEB C[C@H](C=O)c1ccccc1Cl 78946181 VROMJSDIQMATBP-SSDOTTSWSA-N 168.623 2.642 30 40 AFEB C=CCNCc1cccc(Cl)c1 6855919 MVRHDCCHFXHBFD-UHFFFAOYSA-N 181.666 2.616 30 40 AFEB Cc1ccc(C(=O)CCCC#N)cc1 41203882 ONYGGMPQUGWDMY-UHFFFAOYSA-N 187.242 2.872 30 40 AFEB in-vitro N#Cc1nccc2ccc(Cl)cc12 82766635 PKCVPDKXXMXUCN-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB C=C[C@@H](N)c1ccccc1Cl 83119900 JIYBBMVKDVQYPK-SECBINFHSA-N 167.639 2.526 30 40 AFEB N#Cc1cccc(NC2CCCC2)c1 19921951 XXDHUCKKMOWISC-UHFFFAOYSA-N 186.258 2.913 30 40 AFEB C=C1CCC(C)CC1 70233055 DRTOPLRMDZJIGV-UHFFFAOYSA-N 110.200 2.753 30 40 AFEB N#Cc1ccc2[nH]ccc2c1Cl 75085746 OCGDGUWKBFIRLK-UHFFFAOYSA-N 176.606 2.693 30 40 AFEB C=C(Cl)COc1ccc(OC)cc1 1556225 GLLKYYQKFWVXEX-UHFFFAOYSA-N 198.649 2.827 30 40 AFEB O=CCc1ccc(Cl)cc1Cl 2581076 MMJDYUOVXFOHQH-UHFFFAOYSA-N 189.041 2.735 30 40 AFEB in-vitro C=CCNC[C@@H](C)c1ccccc1 10475017 OZIGWMJEBFDCNQ-LLVKDONJSA-N 175.275 2.566 30 40 AFEB C#Cc1cc(C)nc2ccc(F)cc12 685937689 OGSOJXNADIQTBU-UHFFFAOYSA-N 185.201 2.664 30 40 AFEB O=C1C=Cc2cccc3ccc(O)c1c23 1670914 HOVGVQXNLIMLNN-UHFFFAOYSA-N 196.205 2.755 30 40 AFEB C[C@@H](S)CCc1ccccc1 20476561 ONUUVTXZBYMCLC-SECBINFHSA-N 166.289 2.938 30 40 AFEB C=CC[C@H](O)c1cccc(C)c1C 83137751 YRQKKUXBTNFDMQ-LBPRGKRZSA-N 176.259 2.913 30 40 AFEB N#Cc1cccc2ccnc(Cl)c12 82766576 VWETWCDYGCJQFI-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB in-vitro C[C@@H]1[C@@H]2C[C@H](C/C2=N\O)C1(C)C 100707780 HHZVCCHVDIVHOG-IEQDEWSTSA-N 167.252 2.519 30 40 AFEB CC(=O)/C=C(/C)Nc1cccc(C)c1 13406270 MVRPHHIECBYHNA-NTMALXAHSA-N 189.258 2.900 30 40 AFEB O=C1C=C(Cl)C[C@H](c2ccco2)C1 22126734 YGOBUDNRUGHOKB-ZETCQYMHSA-N 196.633 2.849 30 40 AFEB N#CCCN1CCC[C@H]2CCCC[C@H]21 35159941 NNZUNUKJWGUGKW-VXGBXAGGSA-N 192.306 2.555 30 40 AFEB CCC/N=C(C)/C(C)=N/CCC 104260556 NUNHRUFFBWSJKW-WGDLNXRISA-N 168.284 2.728 30 40 AFEB CC(C)CCOCC1(C#N)CC(C)C1 218745674 CXNWBOBYSHYSJQ-UHFFFAOYSA-N 195.306 2.989 30 40 AFEB Cc1ccsc1CCS 95729254 LPFGODIUMKXURI-UHFFFAOYSA-N 158.291 2.529 30 40 AFEB C=CCN[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100539210 OFBQFSFZYKHNHZ-NQBHXWOUSA-N 193.334 2.977 30 40 AFEB C/C(=N\O)c1cc2ccccc2o1 166812 ODADWVAESHXVQX-YRNVUSSQSA-N 175.187 2.631 30 40 AFEB in-vitro C=CCc1ccc(OC)c(C)c1 15020334 LBZCOWOTAUEBTI-UHFFFAOYSA-N 162.232 2.732 30 40 AFEB C=C1C[C@H]2CC(=NO)C[C@@H](C1)C2 32172242 SKJOEJGDGZPPCA-DTORHVGOSA-N 165.236 2.583 30 40 AFEB C=CCCc1cc(F)ccc1OC 107679863 RLTVPKRAEURSJX-UHFFFAOYSA-N 180.222 2.953 30 40 AFEB Cn1cccc1C#Cc1ccc(F)cc1 16382545 MJMFYKXSLNKRCM-UHFFFAOYSA-N 199.228 2.564 30 40 AFEB COCCOc1ccc(N=[N+]=[N-])cc1 225769530 XWALZUMWGSRTGQ-UHFFFAOYSA-N 193.206 2.654 30 40 AFEB CC(C)(C#N)c1cccs1 52901750 RTXFTJVXIXTDIU-UHFFFAOYSA-N 151.234 2.549 30 40 AFEB CC[C@@](C)(C#N)N=N[C@@](C)(C#N)CC 257350903 AVTLBBWTUPQRAY-AOOOYVTPSA-N 192.266 2.823 30 40 AFEB C=CC(C)(C)C(=O)C=C(C)C 1846548 OTYVBQZXUNBRTK-UHFFFAOYSA-N 152.237 2.734 30 40 AFEB biogenic,in-vitro C#Cc1ccc(OCCCC)cc1 2555799 JMLXBCSKFMMFGF-UHFFFAOYSA-N 174.243 2.847 30 40 AFEB in-vitro C[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C=O)C2 225617588 HGRCOULILYZONE-NGZCFLSTSA-N 166.264 2.648 30 40 AFEB C=C(C)/C=C\[S@@](=O)c1ccccc1 5496781 KPAFHARRCDLGAI-YXVBKTCISA-N 192.283 2.884 30 40 AFEB N#Cc1cccc2c(F)cccc12 34622650 BOEPPNAJNXOIOB-UHFFFAOYSA-N 171.174 2.851 30 40 AFEB CCCCCCC[C@H]1CCC[C@H]1NN 104556324 OSYCDWVVUASXFX-NWDGAFQWSA-N 198.354 2.979 30 40 AFEB Cc1cccc(C)c1C1(C#N)CC1 238508058 AZJQWJBOWPHCDW-UHFFFAOYSA-N 171.243 2.859 30 40 AFEB C=CC/C(C)=C\C 82038479 JBVMSEMQJGGOFR-ALCCZGGFSA-N 96.173 2.529 30 40 AFEB C=C(Br)CC(C)C 1613253 RBUSVPQUZNBAGV-UHFFFAOYSA-N 163.058 2.941 30 40 AFEB N#Cc1cccc2c([N+](=O)[O-])cccc12 2015263 KBRVGIIHDCBSDO-UHFFFAOYSA-N 198.181 2.620 30 40 AFEB CCCCC1=CC(=O)CCC1 4802893 SJYRTKPGUIZRFJ-UHFFFAOYSA-N 152.237 2.856 30 40 AFEB Cc1ccccc1[C@@H](C#N)C(=O)C1CC1 36930506 MEOYZPUHTXSENW-GFCCVEGCSA-N 199.253 2.581 30 40 AFEB N#Cc1cnc(Cl)c2ccsc12 77011542 YTWUPNCUALHOMQ-UHFFFAOYSA-N 194.646 2.821 30 40 AFEB CN(C)c1ccc(C#CC2CC2)cc1 95633007 QFRVUPMEUWQUQH-UHFFFAOYSA-N 185.270 2.514 30 40 AFEB CC(C)Nc1ccc(CC#N)cc1 35037772 YVERDDKOLRJVTA-UHFFFAOYSA-N 174.247 2.573 30 40 AFEB C[C@H](C#N)Sc1ccccc1F 39978330 UFUMPDSIEPPRQI-SSDOTTSWSA-N 181.235 2.830 30 40 AFEB N#Cc1ccc([N+](=O)[O-])c2ccccc12 71256590 SNUJXDIAMQLCNX-UHFFFAOYSA-N 198.181 2.620 30 40 AFEB C=CCNC/C(C)=C/c1ccccc1 71976843 XMNPHKNKYFDTGJ-ZRDIBKRKSA-N 187.286 2.866 30 40 AFEB CC[C@H]1CCCC[C@@H]1C#N 82657723 HEIKYFRQSGQYMF-DTWKUNHWSA-N 137.226 2.726 30 40 AFEB C[Si](C)(C)C#Cc1ccco1 195892655 MAXFDUCWYBVSMM-UHFFFAOYSA-N 164.280 2.509 30 40 AFEB N#CC1(c2cccc(F)c2F)CC1 75934293 ZXJJVEYDDUOPRS-UHFFFAOYSA-N 179.169 2.520 30 40 AFEB C(=N\c1ccccn1)\c1ccccc1 104205202 GFPQOWWUXFPGPU-UVTDQMKNSA-N 182.226 2.832 30 40 AFEB CC(F)(F)COc1cccc(C#N)c1 213996710 OEKULMGYELIHCJ-UHFFFAOYSA-N 197.184 2.592 30 40 AFEB Cc1nc(C#N)c(Nc2ccccc2)o1 820611 ZXJVWQPGJKPHCB-UHFFFAOYSA-N 199.213 2.598 30 40 AFEB C=C(C)Cc1cccc(C)n1 43209579 LIVKREKIXVVISP-UHFFFAOYSA-N 147.221 2.509 30 40 AFEB Cc1ccc(C#Cc2ccccc2)nc1 65731259 HESJPHOOGDBABM-UHFFFAOYSA-N 193.249 2.790 30 40 AFEB in-vitro N#CCCOc1ccc(F)c(Cl)c1 70168495 CHRVXIHAOKDPMJ-UHFFFAOYSA-N 199.612 2.772 30 40 AFEB N#Cc1cc(F)cc2ccsc12 238615751 RDSHBCVHJCMKBP-UHFFFAOYSA-N 177.203 2.912 30 40 AFEB C/C=C/C(=O)c1ccc(F)cc1OC 307547039 KYPOOEORVSXZEY-ONEGZZNKSA-N 194.205 2.593 30 40 AFEB COc1cccc(SCCC#N)c1 19847587 NYDFXWSIVRUCQG-UHFFFAOYSA-N 193.271 2.701 30 40 AFEB C=CC[C@@H](O)c1ccc(OCC)cc1 34565949 PYWJPXGNOHPSNO-GFCCVEGCSA-N 192.258 2.695 30 40 AFEB Cc1c(N)cccc1-c1ccc(C#N)o1 45921007 IBRPTXJUQIXZJW-UHFFFAOYSA-N 198.225 2.709 30 40 AFEB Cc1ccccc1-n1cc(C#N)cc1C 223751169 LQDYPZFSHGMZGA-UHFFFAOYSA-N 196.253 2.966 30 40 AFEB COc1c(F)cc(CC#N)cc1Cl 38529644 FQNCSDFMBYXPBZ-UHFFFAOYSA-N 199.612 2.554 30 40 AFEB N#Cc1nc2c(Cl)cccc2s1 79047910 RKSFAGLRRUAFLU-UHFFFAOYSA-N 194.646 2.821 30 40 AFEB CCCCCCCCc1nnco1 100012139 KNIDXDIXMCGSHX-UHFFFAOYSA-N 182.267 2.973 30 40 AFEB COc1ccc([C@@H](C)S)cc1F 20476611 RXSHACYMATWDEP-ZCFIWIBFSA-N 186.251 2.825 30 40 AFEB N#Cc1cnccc1-c1ccccc1 33835923 ACKSTMUOXBUQHJ-UHFFFAOYSA-N 180.210 2.620 30 40 AFEB CCO/C=C1/C[C@H](C(C)C)CCC1=O 82556893 CAZTYHKIUFUKGD-UBYNWHESSA-N 196.290 2.932 30 40 AFEB C=CCc1cc(C)ccc1OC(C)=O 1695302 STKRMZREMOJEDQ-UHFFFAOYSA-N 190.242 2.649 30 40 AFEB C=CCCCC(OCC)OCC 38879934 WRDVRNIPMDDMJM-UHFFFAOYSA-N 172.268 2.742 30 40 AFEB Cc1cc2ccccc2c(O)c1C#N 1596360 MNBIYILUYGJHFP-UHFFFAOYSA-N 183.210 2.726 30 40 AFEB C=CCCC(=C)Br 138785517 QGTLQPOCFMHFHR-UHFFFAOYSA-N 161.042 2.861 30 40 AFEB C=CC[C@H](OC(C)=O)c1ccccc1 21990250 WBXXWMXZAMOOGM-LBPRGKRZSA-N 190.242 2.867 30 40 AFEB C=C1CC[C@@H]2C[C@@H]1C2(C)C 100020236 WTARULDDTDQWMU-BDAKNGLRSA-N 136.238 2.999 30 40 AFEB endogenous,in-man CCc1ccc(OCCC#N)cc1 1804634 YXYLMZUZDBGICV-UHFFFAOYSA-N 175.231 2.541 30 40 AFEB in-vitro CC[C@H](C)Oc1ccc(C#N)cc1 20217330 IYVGOEZASWQQOB-VIFPVBQESA-N 175.231 2.736 30 40 AFEB in-vitro N#CC1(c2ccccn2)CCCCC1 25336354 JJBRLQGIVCSMJR-UHFFFAOYSA-N 186.258 2.807 30 40 AFEB in-vitro C[C@H](CC#N)C(=O)c1cccc(F)c1 48259023 WJPWNPFLUIHBNK-MRVPVSSYSA-N 191.205 2.558 30 40 AFEB in-vitro Cc1ccc(F)cc1C1(C#N)CC1 96034389 FFZZPTYQNQZNME-UHFFFAOYSA-N 175.206 2.689 30 40 AFEB in-vitro COC1=CC(=O)[C@]2(C)CC[C@H]1C2(C)C 4266942 LCWZVIODSIIJGJ-PELKAZGASA-N 194.274 2.542 30 40 AFEB CC(C)[C@H]1CC[C@H](C)/C(=C/O)C1=O 13404463 YIQAYHQJSPWHMX-PURWQICVSA-N 182.263 2.700 30 40 AFEB Cc1nc(C#N)ccc1-c1ccccc1 71256496 VWDGTRDKDUFOMP-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB CCOc1c(Cl)ccc(C#N)c1F 91252282 SVYHZDFUKRNQNH-UHFFFAOYSA-N 199.612 2.749 30 40 AFEB N#Cc1cc(F)c2ccsc2c1 238578955 FKBVESQBUBBZFF-UHFFFAOYSA-N 177.203 2.912 30 40 AFEB CC(C)(C)Sc1cc(C#N)ccn1 13281607 PQMTYQGEOMDXFT-UHFFFAOYSA-N 192.287 2.844 30 40 AFEB in-vitro C=CCCc1ccc(OC)c(OC)c1 43208799 CELZJYVGMOUCAO-UHFFFAOYSA-N 192.258 2.822 30 40 AFEB C/C=C/C(=O)c1cc(F)ccc1OC 76635998 GEVVHDHMLBTTIQ-ONEGZZNKSA-N 194.205 2.593 30 40 AFEB C=C(C)Cc1ccc(F)cc1OC 43502465 YXPYHEGVKPXEMZ-UHFFFAOYSA-N 180.222 2.953 30 40 AFEB N#Cc1cccc2sccc12 71261340 DQENDUJNYUIWCJ-UHFFFAOYSA-N 159.213 2.773 30 40 AFEB N#Cc1ccc(C(F)F)c(F)c1 199987444 TZAHKTDKRGZNPC-UHFFFAOYSA-N 171.121 2.635 30 40 AFEB CC(C)c1cccc(C#N)c1 1562021 LWYFMTMRWRGREZ-UHFFFAOYSA-N 145.205 2.682 30 40 AFEB C[C@@H](S)c1ccc(F)c(F)c1 34957598 ZTXLBMIOOZNQAY-RXMQYKEDSA-N 174.215 2.956 30 40 AFEB C=CC[C@H](O)c1ccc(CC)cc1 15441081 ZVUZZNFDJGUPJK-LBPRGKRZSA-N 176.259 2.859 30 40 AFEB C[C@H](S)c1ccc(F)c(F)c1 34957597 ZTXLBMIOOZNQAY-YFKPBYRVSA-N 174.215 2.956 30 40 AFEB CCc1cccc(CCS)c1 95729307 NBGFMNSWZNCVNV-UHFFFAOYSA-N 166.289 2.721 30 40 AFEB C/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C 100366923 SKKCFBLYKSFIAM-ZJNIQKCRSA-N 178.275 2.958 30 40 AFEB CC1(C)[C@H]2C=C/C(=N\O)[C@]1(C)CC2 4266995 VVLVKIUAFXAMBW-ZACSFURMSA-N 179.263 2.829 30 40 AFEB O=C[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 34568585 UHTMZKTTWVWRNL-OUAUKWLOSA-N 166.264 2.792 30 40 AFEB C[C@@]1(CCC#N)CCC(=N)C=C1O 104081664 RLKUDMPQDSNPFQ-SNVBAGLBSA-N 178.235 2.552 30 40 AFEB C=CCn1c(C=O)ccc1CC(C)C 226023168 YCXRBARYDLNDCK-UHFFFAOYSA-N 191.274 2.685 30 40 AFEB CC(C)=CCC[C@@H](C)CCOCC=O 1850818 LMETVDMCIJNNKH-GFCCVEGCSA-N 198.306 2.975 30 40 AFEB endogenous,in-man Oc1ccc(/N=C\c2ccccn2)cc1 12495627 PSDWBAGYSGABTO-ZROIWOOFSA-N 198.225 2.538 30 40 AFEB CC1(C)/C(=N/O)[C@@H]2CC[C@@]1(C)C2 72207268 DSCSHWGXLOCSTC-RZIOALPKSA-N 167.252 2.663 30 40 AFEB O/N=C1\CCCC[C@@H]1c1ccccn1 100324619 GVMAYKQRHPICEB-IAJSMXOOSA-N 190.246 2.569 30 40 AFEB C=C(C)C(=O)c1cc(F)cc(F)c1 86022491 RIWAZCJEZVKRRT-UHFFFAOYSA-N 182.169 2.724 30 40 AFEB C=C(C)C(=O)c1cccc(F)c1OC 306491736 WLQQPNBZLFRFLW-UHFFFAOYSA-N 194.205 2.593 30 40 AFEB C=CCCCCCCNC1CSC1 308351026 YGMUYIWCLQABNM-UHFFFAOYSA-N 199.363 2.828 30 40 AFEB C=Cc1ccc2[nH]c(C#N)cc2c1C 575447649 BZNZUWOMIDNZGS-UHFFFAOYSA-N 182.226 2.991 30 40 AFEB N#CCCCC(=O)c1ccc(F)cc1 2378518 CDGYAXKSYRIFEX-UHFFFAOYSA-N 191.205 2.702 30 40 AFEB COc1ccc(CC#N)cc1C(C)C 41204579 VCVNBXJRAWDNIF-UHFFFAOYSA-N 189.258 2.885 30 40 AFEB CN(C)/C=N\c1cccc(Cl)c1 104392394 BZBSXSKRUISGJM-XFFZJAGNSA-N 182.654 2.561 30 40 AFEB C=CCN(CC=C)Cc1ccc(C)o1 199427549 ZZNLPPAUQCRQIC-UHFFFAOYSA-N 191.274 2.762 30 40 AFEB N#Cc1ccc(CCc2ccccc2)[nH]1 226029124 MYPNXKSBDMHBSP-UHFFFAOYSA-N 196.253 2.672 30 40 AFEB Cc1ccc(CCS)c(C)c1 58518147 GQEQABWZHUNGBH-UHFFFAOYSA-N 166.289 2.776 30 40 AFEB CO[C@H](C#N)c1cccc(Cl)c1 71790321 CLENLXLQGXISLV-SECBINFHSA-N 181.622 2.551 30 40 AFEB in-vitro C#CC(C)(C)Cc1ccccc1 82185123 JZSHWIWNKRSFDN-UHFFFAOYSA-N 158.244 2.889 30 40 AFEB N#CCC(=O)c1cccc2ccccc12 2579804 MBLQCEBCGPRVBB-UHFFFAOYSA-N 195.221 2.936 30 40 AFEB CC[Si](C#CCCCO)(CC)CC 195756145 RDNBUIIPNLWRPB-UHFFFAOYSA-N 198.382 2.810 30 40 AFEB Cc1cc(C#N)cn1-c1ccccc1 223750693 VRQQNSAMICXZLO-UHFFFAOYSA-N 182.226 2.657 30 40 AFEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\O)C2 12410493 OVFDEGGJFJECAT-SMXKXMKRSA-N 167.252 2.663 30 40 AFEB N#CCCc1cccc2cnccc12 72206983 XQYSVRKKAWYSEB-UHFFFAOYSA-N 182.226 2.691 30 40 AFEB C=C(Cl)Cc1ccc(F)c(C#N)c1 85650670 NQPOBXPJBGILLI-UHFFFAOYSA-N 195.624 2.992 30 40 AFEB N#CCc1cccc2c1CCCC2 196352765 NQVTXNNUBUKCAC-UHFFFAOYSA-N 171.243 2.631 30 40 AFEB C=CCSCC(=O)c1ccccc1 1659988 QGSIJILPPJCZSZ-UHFFFAOYSA-N 192.283 2.789 30 40 AFEB C[C@H]1[C@H](C#N)C[C@@H]2C[C@H]1C2(C)C 196131906 WNNYEGNBTUCESQ-AXTSPUMRSA-N 163.264 2.828 30 40 AFEB N#Cc1ccc(-c2cccc(F)c2)nc1 47203944 PFGUVKVUBZMQCS-UHFFFAOYSA-N 198.200 2.759 30 40 AFEB CC(=NO)c1ccc2c(c1)CCCC2 263612560 YHTRKKWEUHAGME-UHFFFAOYSA-N 189.258 2.764 30 40 AFEB C=CCOc1cc(C)cc(C)c1 1556233 ZCWJFWKKNDSYFY-UHFFFAOYSA-N 162.232 2.868 30 40 AFEB CCCCCC#C[C@H]1OC1(C)C 2041409 YCIJWNWXRRSFDL-SNVBAGLBSA-N 166.264 2.748 30 40 AFEB C/C=C\C#CC#C/C=C\c1ccco1 13374165 GRBKWAXRYIITKG-QDXRXGFHSA-N 182.222 2.876 30 40 AFEB CC(C)CC(=O)c1ccccc1C#N 147185980 KRACFPLKWCLAMZ-UHFFFAOYSA-N 187.242 2.787 30 40 AFEB C[C@@H](S)c1cccc(F)c1 34957574 HLAOXHLGUGSEPH-ZCFIWIBFSA-N 156.225 2.817 30 40 AFEB C=CC(=O)Nc1ccc(N=[N+]=[N-])cc1 200394100 DHFRWICWMAVPFV-UHFFFAOYSA-N 188.190 2.753 30 40 AFEB C#CC(C)(C)Nc1ccccc1 1595970 REHYMUARMNSKGV-UHFFFAOYSA-N 159.232 2.510 30 40 AFEB C=C1CC[N+]2(CCCC)CCC[C@@H]12 1752844 IKQDLABLZKCHCM-UEWDXFNNSA-N 180.315 2.726 30 40 AFEB C=C(C)[C@@H]1CC[C@H](C)[C@](C)(O)C1 3846254 WRYYGLCFICXHTD-HBNTYKKESA-N 168.280 2.750 30 40 AFEB C=CCn1cc(C(C)(C)C)cc1C#N 78404901 HRDWHTCCQAMLEE-UHFFFAOYSA-N 188.274 2.843 30 40 AFEB N#CC1(c2cc(F)c(F)cc2F)CC1 199538601 ICMSCMJBDVYFIY-UHFFFAOYSA-N 197.159 2.659 30 40 AFEB CC[C@@H]1CCCC[C@H]1C#N 82657724 HEIKYFRQSGQYMF-BDAKNGLRSA-N 137.226 2.726 30 40 AFEB [N-]=[N+]=Nc1ccc2[nH]ncc2c1 89157371 LYOBLOSSFBVVFY-UHFFFAOYSA-N 159.152 2.505 30 40 AFEB CC(=O)/C=C(\C)Nc1ccccc1 100033873 JLTWHWBUKGOPLH-CMDGGOBGSA-N 175.231 2.591 30 40 AFEB CCCCCCCSCC(=O)O 100998641 HOHJYANFBPTPHM-UHFFFAOYSA-N 190.308 2.775 30 40 AFEB C/C=C/C(=O)c1cc(F)cc(F)c1 101472396 AJGPZEHAXXMBLV-NSCUHMNNSA-N 182.169 2.724 30 40 AFEB N#CC(F)(F)c1ccc(F)c(F)c1 258989492 KYKJGOACTGYDAW-UHFFFAOYSA-N 189.111 2.580 30 40 AFEB Oc1ccc([S+]2CCCCC2)cc1 5005673 JBTBXXTYLSJCHQ-UHFFFAOYSA-O 195.307 2.553 30 40 AFEB O/N=C1\CC[C@@H]2CCCC[C@H]2C1 5371003 FWHMNAVULOVKOS-IYORNCFKSA-N 167.252 2.807 30 40 AFEB C=C[C@](C)(O)CCCC(C)C 5441029 IUDWWFNDSJRYRV-JTQLQIEISA-N 156.269 2.750 30 40 AFEB CCCC#Cc1ccc(F)cc1 90415914 PMDSAWFBRSSBBR-UHFFFAOYSA-N 162.207 2.977 30 40 AFEB C=CC[C@@H](O)c1ccc(OC)cc1C 95731530 CFUIBYMJMFFJGX-GFCCVEGCSA-N 192.258 2.613 30 40 AFEB C[C@@H](C=O)CC1CCCCC1 1589934 NYFQSZVPADHYTD-SECBINFHSA-N 154.253 2.792 30 40 AFEB in-vitro C=C1CCN(Cc2ccccc2)CC1 2382993 ZRZQISCXGOINND-UHFFFAOYSA-N 187.286 2.839 30 40 AFEB C=CCN(Cc1cccs1)C1CC1 58198002 WHIXRQYONPJUKF-UHFFFAOYSA-N 193.315 2.899 30 40 AFEB C=CCc1ccccc1CC 60146671 IFWGWAZSSQBVOQ-UHFFFAOYSA-N 146.233 2.978 30 40 AFEB CC(C)Oc1ccccc1CCS 95729323 QYBNNLODZCEXLP-UHFFFAOYSA-N 196.315 2.946 30 40 AFEB CCCc1ccc(/C(C)=N/O)cc1 13989095 MXHLSFASFWJLBF-FMIVXFBMSA-N 177.247 2.837 30 40 AFEB C=C[C@]1(OC)C[C@@H]2C=C[C@H]3C=C[C@H]1[C@@H]32 45070805 BKQBARZJSFPMTA-VLJOUNFMSA-N 188.270 2.566 30 40 AFEB CC1=CC[C@@H](C[C@H]2CO2)C1(C)C 1560956 HLKYPQHLEHAELC-UWVGGRQHSA-N 166.264 2.768 30 40 AFEB C=CCOCCCCCC 1653869 SNUXIIWZWKDULZ-UHFFFAOYSA-N 142.242 2.769 30 40 AFEB C=CCNC1CCCCCCC1 19875740 YOUMYWCRQRYICW-UHFFFAOYSA-N 167.296 2.875 30 40 AFEB in-vitro C=CC[C@@H](OC(C)=O)c1ccccc1 21990253 WBXXWMXZAMOOGM-GFCCVEGCSA-N 190.242 2.867 30 40 AFEB C=C[C@H](C)[C@@]1([C@H](C)C=C)CCCN1 239433613 YDPYYBBFZHBWCS-GDNZZTSVSA-N 179.307 2.753 30 40 AFEB Cc1cc(C#N)cc(C(C)C)c1N 1857775620 MBIASLYEZUHZSB-UHFFFAOYSA-N 174.247 2.572 30 40 AFEB C=CCOc1cccc(Cl)c1 32301988 RZISNNCAILKGSJ-UHFFFAOYSA-N 168.623 2.905 30 40 AFEB in-vitro CC[C@H](C)/N=C/c1ccccc1OC 95704721 WNIMEIHDWXWXAK-YWEFTTLKSA-N 191.274 2.913 30 40 AFEB C/C(Cc1ccccc1Cl)=N\O 100090814 FIGRVWMSDVXRQX-YRNVUSSQSA-N 183.638 2.733 30 40 AFEB CC(C)=C1Cc2ccccc2C1=O 1434587 ACHKLMSVYVYVNF-UHFFFAOYSA-N 172.227 2.762 30 40 AFEB C=C(C)Cc1cc(OC)cc(OC)c1 34552331 VKKPTZAURBAFLN-UHFFFAOYSA-N 192.258 2.822 30 40 AFEB C=C(CCN(C)C)c1ccccc1 39326105 BHNRHKCRCPZZFP-UHFFFAOYSA-N 175.275 2.652 30 40 AFEB Oc1ccc(/N=C/c2ccco2)cc1 100056988 OQKBHMCXTJSDLH-XYOKQWHBSA-N 187.198 2.736 30 40 AFEB O=C[C@H]1CCCC[C@@H]1C(F)(F)F 108292788 AXHIJORMRSTCSN-RQJHMYQMSA-N 180.169 2.554 30 40 AFEB N#CC1(Cc2ccc(F)cc2)CC1 138155251 QOZZKSUKQKMALD-UHFFFAOYSA-N 175.206 2.672 30 40 AFEB CCCCCCCCCCNC(=N)N 1670232 UUKBYINNKKOHPH-UHFFFAOYSA-N 199.342 2.610 30 40 AFEB in-vitro COc1ccc(/C=C(/C)C(C)=O)cc1 1694271 XPZPSZIJTDXAGU-HJWRWDBZSA-N 190.242 2.688 30 40 AFEB N#Cc1ccccc1OCC1=CCC1 217793637 LNVDPLZDVWBHHR-UHFFFAOYSA-N 185.226 2.657 30 40 AFEB CC1=C[C@H](C)[C@H](/C=N/O)[C@@H](C)C1 4587585 FWRLPSXGBMUNQR-LZEFRMTCSA-N 167.252 2.685 30 40 AFEB F/C(=C/C(F)(F)F)C(F)(F)F 77026943 YIFLMZOLKQBEBO-OWOJBTEDSA-N 182.038 2.964 30 40 AFEB CCC/C=C1\CCCCC1=O 100163618 MYSLPKPAMDRDGE-RMKNXTFCSA-N 152.237 2.856 30 40 AFEB CC1=CC[C@@H](CC#N)C1(C)C 1712083 YYJOTFQPYNOYAB-VIFPVBQESA-N 149.237 2.892 30 40 AFEB O/N=C/CCC1CCCCC1 16137796 VDRDMGIQYQGURP-CSKARUKUSA-N 155.241 2.807 30 40 AFEB CC[C@H](C)c1ccc(O)c(/C=N/O)c1 13120179 QQJYDMQRLRLPKP-OTIXFSKASA-N 193.246 2.714 30 40 AFEB Cc1ccc(/N=C/N(C)C)c(Cl)c1 17782474 DSVMZQXCDHLYHY-KPKJPENVSA-N 196.681 2.870 30 40 AFEB N#Cc1ccc(OC2CCCC2)cc1 19424115 JZONVQMYQCAYLA-UHFFFAOYSA-N 187.242 2.880 30 40 AFEB C=CC[C@@H](O)c1cc(C)ccc1C 83137808 ITPXRCPSHIPCNG-GFCCVEGCSA-N 176.259 2.913 30 40 AFEB O/N=C(\c1ccc(Cl)cc1)C1CC1 100467612 ZAWYKLRZLXIEGC-BENRWUELSA-N 195.649 2.928 30 40 AFEB CC(C)CNc1ccc(CC#N)cc1 37071301 JZGNQWNDAJBDBP-UHFFFAOYSA-N 188.274 2.821 30 40 AFEB N#CCCCOc1ccccc1F 19424677 YJPCXRAHJKHJLN-UHFFFAOYSA-N 179.194 2.508 30 40 AFEB N#CC1(c2cccc(F)c2)CCC1 34938914 GHKFTXRURFRWJR-UHFFFAOYSA-N 175.206 2.771 30 40 AFEB CCN(CC)c1ccc(CC#N)cc1 44368221 OAYBEAAUKPTTPX-UHFFFAOYSA-N 188.274 2.599 30 40 AFEB C=C(c1ccccc1)[C@H]1CCCCN1 72208031 QZWCDANREZAIEK-CYBMUJFWSA-N 187.286 2.842 30 40 AFEB FC(F)(F)C(F)(F)C(F)(F)F 8214651 QYSGYZVSCZSLHT-UHFFFAOYSA-N 188.017 2.746 30 40 AFEB fda C=CCCCCCC(=O)OCC 2567420 DWMKJZMYLQUIDA-UHFFFAOYSA-N 170.252 2.686 30 40 AFEB in-vitro,metabolite C=C(C)[C@@H]1CC=C(C)[C@@](C)(O)C1 3032946 HEQAZIVVKGWMEA-MNOVXSKESA-N 166.264 2.670 30 40 AFEB C=CCc1c(O)ccc2ncccc12 85399865 NGWBTLGAEMQEQE-UHFFFAOYSA-N 185.226 2.669 30 40 AFEB CC(C)[C@@H]1CC[C@@H](C)/C(=C/O)C1=O 100365492 YIQAYHQJSPWHMX-QJXKICHHSA-N 182.263 2.700 30 40 AFEB C[C@H]1[C@H]2C[C@H](C/C2=N\O)C1(C)C 4837619 HHZVCCHVDIVHOG-HVJKHXPISA-N 167.252 2.519 30 40 AFEB N#Cc1ccc(C(=O)C2CCCC2)cc1 2514353 UHPMDRGBVWYPHT-UHFFFAOYSA-N 199.253 2.931 30 40 AFEB CC(C)[C@@H](C#N)C(=O)c1ccsc1 41045603 KSDDSDKDORRZOE-SECBINFHSA-N 193.271 2.727 30 40 AFEB CC#CC[N+](C)(C)CCCCCC 1822668 NAXCDCGRJVSOKJ-UHFFFAOYSA-N 182.331 2.666 30 40 AFEB C=C(Cl)Cc1ccc(OC)cc1 34567943 AGQALXPMEXDREE-UHFFFAOYSA-N 182.650 2.990 30 40 AFEB CC(C)(C#N)CCC(C)(C)C#N 1654094 ZTVWCVDHDYZBDT-UHFFFAOYSA-N 164.252 2.866 30 40 AFEB CC(C)c1cc(C#N)c2n1CCCC2 218298236 OETATOBXXPYWSV-UHFFFAOYSA-N 188.274 2.819 30 40 AFEB C#CCCCCCCCCC(=O)OC 2556439 TXFNJLOAXFOJGK-UHFFFAOYSA-N 196.290 2.913 30 40 AFEB biogenic,in-vitro C[C@H]1CC(C)(C)C[C@]2(CO2)C1 39246259 FPUDJNJHHKQAQZ-WPRPVWTQSA-N 154.253 2.602 30 40 AFEB CC(C)(C)/N=C/c1ccc(O)cc1 3192963 RWAWXKNNWGZOTK-XYOKQWHBSA-N 177.247 2.610 30 40 AFEB C=CCCc1cccc(OC)c1OC 43208780 GAHCWIQNDOBJOE-UHFFFAOYSA-N 192.258 2.822 30 40 AFEB C=C1C[C@@H](C)[C@H]2CO[C@@H](C)[C@@H]1C2 217363873 CHLVZIDTMFMLMP-APHKKCJPSA-N 166.264 2.624 30 40 AFEB CC/N=C\c1c(O)ccc2ccccc12 13406278 HPTRMLDYMAIMCF-ZROIWOOFSA-N 199.253 2.984 30 40 AFEB CCCCC(=O)c1cccc(C#N)c1 39642006 VTKVADYYUUUURL-UHFFFAOYSA-N 187.242 2.931 30 40 AFEB C=C(C)[C@H]1CC[C@H](C)[C@](C)(O)C1 3846252 WRYYGLCFICXHTD-GARJFASQSA-N 168.280 2.750 30 40 AFEB Fc1ccc(CS)c(Cl)c1 19414866 DVAWWNQISAMREX-UHFFFAOYSA-N 176.643 2.909 30 40 AFEB C=C(C)OCCc1scnc1C 584577071 HVUHKXAWJNHQGJ-UHFFFAOYSA-N 183.276 2.544 30 40 AFEB COc1ccc2ccccc2c1C#N 388322 KPIZWRFKCSLGQK-UHFFFAOYSA-N 183.210 2.720 30 40 AFEB in-vitro CC(C)(C)Oc1ccc(CC=O)cc1 59516795 ZVZGFQSVOPXTAK-UHFFFAOYSA-N 192.258 2.605 30 40 AFEB C(=N\c1ccccc1)\c1ccc[nH]1 12495304 XDLMLLMWCIBZIU-LCYFTJDESA-N 170.215 2.765 30 40 AFEB CCO/C=C/C(=O)c1ccc(F)cc1 70159885 YRWQLSIQSKCSQF-BQYQJAHWSA-N 194.205 2.559 30 40 AFEB CCCCCC#CCN(CC)CC 2022365 XYVHZKNNMVFQTR-UHFFFAOYSA-N 181.323 2.912 30 40 AFEB CCC[C@@H](C=O)c1ccccc1 34349654 UIXIZFIUMREAFZ-NSHDSACASA-N 162.232 2.769 30 40 AFEB in-vitro CC[C@H]1S[C@@H](C)C/C(=N/O)[C@H]1C 100726854 YHVCTXUGBPVHTM-KVSISVIJSA-N 187.308 2.757 30 40 AFEB CC[C@H](C)N/C(C)=N/[C@H](C)CC 203550832 YQRPYRGJGSCPEW-DTORHVGOSA-N 170.300 2.591 30 40 AFEB C=C(C)c1cccc(Cl)c1N 616567856 NYMNGKBJJRMAJT-UHFFFAOYSA-N 167.639 2.955 30 40 AFEB N#CCc1cc(F)c(Cl)c(F)c1 44369093 NAPOZFDLZLEPNG-UHFFFAOYSA-N 187.576 2.684 30 40 AFEB C=CCCCC(C)C 2037468 DFVOXRAAHOJJBN-UHFFFAOYSA-N 112.216 2.999 30 40 AFEB O/N=C\c1cc(Cl)cc(Cl)c1 100468257 AVZFLLLFEIZFGB-WMZJFQQLSA-N 190.029 2.802 30 40 AFEB CC(C)CC(C)(C)C#N 2145458 FSKRSJMYNXGUBM-UHFFFAOYSA-N 125.215 2.582 30 40 AFEB C#Cc1cc(C)nc2c(C)cccc12 685937153 JZTAAPYJZDCRFB-UHFFFAOYSA-N 181.238 2.833 30 40 AFEB C=C[C@]1(O)CCC12CCCCC2 694454896 UQTQXSXFKBSDJV-NSHDSACASA-N 166.264 2.648 30 40 AFEB Oc1ccc(/N=C/c2cccnc2)cc1 45935 AJLFEWZCUAQSFP-NTEUORMPSA-N 198.225 2.538 30 40 AFEB C=C(C)CCC[C@@H](C)CCO 3845689 JGQFVRIQXUFPAH-SNVBAGLBSA-N 156.269 2.751 30 40 AFEB endogenous,in-man C=C(C)Cc1ccccc1OC 78675672 WLZDWRVYVXCRAA-UHFFFAOYSA-N 162.232 2.814 30 40 AFEB CCC/C=C\B1OC(C)(C)C(C)(C)O1 199493407 IMIHEZMTQOARIK-HJWRWDBZSA-N 196.099 2.974 30 40 AFEB CC[C@@H](C)c1ccc(O)c(/C=N/O)c1 13120177 QQJYDMQRLRLPKP-LQGZHCLWSA-N 193.246 2.714 30 40 AFEB COc1ccc(F)cc1C#CC1CC1 95633656 HWGAWPAPVMGLOR-UHFFFAOYSA-N 190.217 2.596 30 40 AFEB O=C(/C=C1\CCCO1)c1ccccc1 100050239 KWXDKENNFMPVHL-PKNBQFBNSA-N 188.226 2.564 30 40 AFEB in-vitro CC(C)[C@]1(C#N)CCOC(C)(C)C1 5216291 RUQLWZBBBBYOAH-LLVKDONJSA-N 181.279 2.741 30 40 AFEB FC(F)(F)/C=N/Cc1ccccc1 34278721 SVXVQGHKZKUEIS-NTUHNPAUSA-N 187.164 2.820 30 40 AFEB in-vitro C=CCCC(=O)Nc1ccccc1 39162507 WXEGFZIFQSDJQY-UHFFFAOYSA-N 175.231 2.591 30 40 AFEB CCCCCCCCNCC 100031782 SDQCOADWEMMSGK-UHFFFAOYSA-N 157.301 2.956 30 40 AFEB C=C(C)[C@@H]1CC=C(/C=N\O)CC1 104034056 XCOJIVIDDFTHGB-PAKSIRSJSA-N 165.236 2.749 30 40 AFEB in-vitro CC1(C)[C@@H]2C=CC(=O)[C@@]1(C)CC2 4266944 ZSZFKHLQKIUVGD-LDYMZIIASA-N 164.248 2.568 30 40 AFEB Cc1cc(N(C)C)cc(C)c1C#[N+][O-] 4824666 PLDKCDKLIQSGCE-UHFFFAOYSA-N 190.246 2.548 30 40 AFEB C=CCCC(=O)c1ccc(F)cc1 70593423 IAUOTWNIAKGHEF-UHFFFAOYSA-N 178.206 2.975 30 40 AFEB N#Cc1cccc2cccc(F)c12 71256635 QDRCWUOWZDTVKI-UHFFFAOYSA-N 171.174 2.851 30 40 AFEB [N-]=[N+]=Nc1cccc(CCC(=O)O)c1 225782448 SNYQHKMDCWLJOS-UHFFFAOYSA-N 191.190 2.646 30 40 AFEB CCC(=O)/C=C\c1ccc(OC)cc1 16951367 SLDQOBRACOQXGE-DAXSKMNVSA-N 190.242 2.688 30 40 AFEB C=C(C)Cn1cnc2ccccc21 380772 JSURBXNNBVKBGA-UHFFFAOYSA-N 172.231 2.612 30 40 AFEB C=CC/C=C(\C)CC 2528325 DOGRYWZHOBYUMD-BQYQJAHWSA-N 110.200 2.919 30 40 AFEB C#Cc1ccc(Cl)c2cnccc12 19721847 IKLPWZOUHJLSHA-UHFFFAOYSA-N 187.629 2.870 30 40 AFEB CSc1sc(C)cc1C#N 1421072 QIUSCYICXKPXQX-UHFFFAOYSA-N 169.274 2.650 30 40 AFEB CCCCC[C@H](C)CC=O 5820968 ZOBGMJLKAHONRM-VIFPVBQESA-N 142.242 2.792 30 40 AFEB C=C(C)C(=O)c1cccs1 8689803 AKTCAPPBLTYJPA-UHFFFAOYSA-N 152.218 2.507 30 40 AFEB N#CCc1cccc(F)c1Cl 44369694 SNWZECDZPCGLBA-UHFFFAOYSA-N 169.586 2.545 30 40 AFEB in-vitro C[C@@]12CC[C@@H](C/C1=N/O)[C@]2(C)CC#N 245204236 FGPNWCOUEXKKAK-HPANNFJZSA-N 192.262 2.557 30 40 AFEB C=C(C)[C@H]1CC[C@H](C)CC1=O 100075757 RMIANEGNSBUGDJ-DTWKUNHWSA-N 152.237 2.568 30 40 AFEB endogenous,in-man O=C[C@H]1CCCC[C@H]1C(F)(F)F 108292791 AXHIJORMRSTCSN-RNFRBKRXSA-N 180.169 2.554 30 40 AFEB CC(C)[C@H]1CC[C@](C)(C=O)C1 1626984 IZQRZCDUSFMEBI-UWVGGRQHSA-N 154.253 2.648 30 40 AFEB C#CCN[C@H](C)c1ccccc1Cl 19875449 ZWJHIVHEGFFUCO-SECBINFHSA-N 193.677 2.624 30 40 AFEB CC/C(C)=N/OCc1ccccc1 5048416 AYKIAZBZRINNAC-ZRDIBKRKSA-N 177.247 2.989 30 40 AFEB C=CC[C@@]1(C#N)C[C@H]2C=C[C@H]1C2 104065303 NIIOXSCKCHMHFA-DCAQKATOSA-N 159.232 2.668 30 40 AFEB CC[C@@H](C)B1O[C@H](C)CC(C)(C)O1 169807899 ULSNDPBAQDCMPG-RKDXNWHRSA-N 184.088 2.879 30 40 AFEB C/C=C/C(=O)c1ccccc1N(C)C 307756336 HRSXDAPJZAGZHL-QPJJXVBHSA-N 189.258 2.511 30 40 AFEB CC(C)(C)/N=C\C#Cc1ccccc1 5379461 QXJNKOSIRUHXRU-KAMYIIQDSA-N 185.270 2.907 30 40 AFEB N#Cc1cccc(N=[N+]=[N-])c1 36447856 IVJUVUZQLYKATC-UHFFFAOYSA-N 144.137 2.500 30 40 AFEB in-vitro N#CC1(COCc2ccccc2)CC1 85390247 LJSLKCAHBHMAEH-UHFFFAOYSA-N 187.242 2.507 30 40 AFEB CCCC#Cc1ccc(OC)c(F)c1 95632217 AKPMTJCLCIQJRW-UHFFFAOYSA-N 192.233 2.986 30 40 AFEB C=C1[C@H](OC(C)=O)C[C@]2(C(C)C)C[C@@H]12 100879520 PBWRFXQNNGSAQG-TUAOUCFPSA-N 194.274 2.540 30 40 AFEB biogenic C[C@]12CCCC[C@@H]1CC(=O)/C(=C\O)C2 104154228 AHRBORAAIDVCIR-CHSRKAPTSA-N 194.274 2.988 30 40 AFEB C(=N/Nc1ccccc1)\c1cccnc1 4377918 NHYWOFCMLOALEI-GXDHUFHOSA-N 197.241 2.528 30 40 AFEB C=CCCC/C=C/COC 5511485 MIJJHRIQVWIQGL-BQYQJAHWSA-N 140.226 2.545 30 40 AFEB C=C(C)Cc1cccc(C#N)c1 2245339 ATKHVPPPYPSHNE-UHFFFAOYSA-N 157.216 2.677 30 40 AFEB CN(C)/C=N/c1cccc(Cl)c1 18142031 BZBSXSKRUISGJM-YRNVUSSQSA-N 182.654 2.561 30 40 AFEB C=CCc1cccc(OCC)c1 43505118 UDFXQWLVBPLASH-UHFFFAOYSA-N 162.232 2.814 30 40 AFEB Cc1ccc(C#N)nc1-c1ccccc1 71256506 PLBZCEZGENWKIL-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB C=C(C)C(=O)c1cc(C)cc(F)c1 95916990 KOBGHZPSEQZHET-UHFFFAOYSA-N 178.206 2.893 30 40 AFEB CCCC(C#N)CCC 2382606 YCBOPMITSGZJDX-UHFFFAOYSA-N 125.215 2.726 30 40 AFEB C=C(C)Cc1ccc(COC)cc1 43502489 AQAONUKLEPXHST-UHFFFAOYSA-N 176.259 2.952 30 40 AFEB CCn1cc(C(C)C)cc1C#N 78404753 LYCRVVCECUDCTE-UHFFFAOYSA-N 162.236 2.503 30 40 AFEB Cc1ccc2c(CC#N)cn(C)c2c1 82588078 CSJNAAWEEITFLB-UHFFFAOYSA-N 184.242 2.553 30 40 AFEB in-vitro N#CC1(Cc2cccc(F)c2)CC1 258998740 BEMLCGLHGXRXKP-UHFFFAOYSA-N 175.206 2.672 30 40 AFEB C=CCCC(OCC=C)OCC=C 1671025 QGYZRGDLBGDHGR-UHFFFAOYSA-N 182.263 2.684 30 40 AFEB C[C@@H](C=O)c1ccc(Cl)cc1 32006530 QZJGYKZZJQQIEP-ZETCQYMHSA-N 168.623 2.642 30 40 AFEB C#Cc1cc(F)cc(C(F)(F)F)c1 66319041 ZANXWOQQDXNERQ-UHFFFAOYSA-N 188.123 2.826 30 40 AFEB CC[C@@H]1S[C@@H](C)C/C(=N/O)[C@H]1C 100726857 YHVCTXUGBPVHTM-WMOUHBRASA-N 187.308 2.757 30 40 AFEB C=C(C)C(=O)Nc1ccc(C)cc1C 140421882 NUWSUHJTDXMVKM-UHFFFAOYSA-N 189.258 2.818 30 40 AFEB CCC1CC(C#N)(C(F)F)C1 252487991 IGLSAAAYUXWWLZ-UHFFFAOYSA-N 159.179 2.581 30 40 AFEB CCc1ccc(C#N)n1[C@H](C)CC 226022066 QYCHJKGGMZAEHN-SECBINFHSA-N 176.263 2.893 30 40 AFEB C=CCSc1ccc2c(c1)OCO2 95738575 PNLPIVZLHUUBHR-UHFFFAOYSA-N 194.255 2.693 30 40 AFEB C=CCC(N)(CC=C)c1ccccc1 2573371 ZZAIICBSZOFPLR-UHFFFAOYSA-N 187.286 2.993 30 40 AFEB in-vitro C=C[C@](C)(CC(C)(C)C)C(=O)O 5379606 DSBUJPCQFBFFRR-SNVBAGLBSA-N 170.252 2.700 30 40 AFEB CC[C@@H](C)Nc1cccc(F)c1C#N 35134914 USIDZEOQFBSJJU-MRVPVSSYSA-N 192.237 2.908 30 40 AFEB C#Cc1cccc(C(F)(F)F)c1F 97436582 MMSIZIFBLDTZID-UHFFFAOYSA-N 188.123 2.826 30 40 AFEB N#Cc1cc(F)ccc1C1CC1 1250033204 WUCFTRIIJZPPES-UHFFFAOYSA-N 161.179 2.575 30 40 AFEB C=CCN1CC[C@@H](c2ccccc2)C1 1294270 QJJJYMFYBIMRBM-CYBMUJFWSA-N 187.286 2.662 30 40 AFEB C=C(C)C(=O)c1ccc(F)c(F)c1 71498982 PMWBYVVVLSVTHR-UHFFFAOYSA-N 182.169 2.724 30 40 AFEB C=C(C)C(=O)c1ccc(C)cc1F 169184376 MAKHSEXCUAHWFG-UHFFFAOYSA-N 178.206 2.893 30 40 AFEB C=C[C@@H](C)[C@H](O)CCc1ccccc1 5528838 PXGZVEMZSFQBCV-DGCLKSJQSA-N 190.286 2.802 30 40 AFEB N#Cc1c([N+](=O)[O-])ccc2ccccc12 71256608 DJGQBOSVQXYJBE-UHFFFAOYSA-N 198.181 2.620 30 40 AFEB C=CCNC[C@H]1C[C@H]1c1ccccc1 85395413 RXNUPWSFMZKVQY-OLZOCXBDSA-N 187.286 2.566 30 40 AFEB C=CCC(C#N)(C=C)CC=C 1716787 XUVRJADTXREXKS-UHFFFAOYSA-N 147.221 2.835 30 40 AFEB CC(C)(C)c1ccc(/C=N/O)cc1 100074534 WVWXUAUBKHCCSV-XYOKQWHBSA-N 177.247 2.792 30 40 AFEB in-vitro C=C(C)Cc1cccc(C(=O)O)c1 2579564 PKDZECNFLPVYEP-UHFFFAOYSA-N 176.215 2.503 30 40 AFEB N#C[C@H]1CCOc2ccc(Cl)cc21 41206560 PLPYVXJDZSNAFO-SSDOTTSWSA-N 193.633 2.730 30 40 AFEB C#C[C@@H](C[C@H](C)CC(C)(C)C)NC 1693466 ADWZMUVGRLHOTD-QWRGUYRKSA-N 181.323 2.670 30 40 AFEB Cc1ccc(C)c(OCCC#N)c1 3227389 SOTBKEMVJMWGSP-UHFFFAOYSA-N 175.231 2.596 30 40 AFEB C=C[C@H](C)[C@H](O)CCc1ccccc1 5527821 PXGZVEMZSFQBCV-WCQYABFASA-N 190.286 2.802 30 40 AFEB C=CCO[C@@H](C)c1ccc(N)cc1 72209981 GRSHOUWFKHQKSC-VIFPVBQESA-N 177.247 2.532 30 40 AFEB Cc1ccc(C#N)c(C2CC2)c1 82405939 QPLNAKWNBRVQES-UHFFFAOYSA-N 157.216 2.744 30 40 AFEB N#CCCCCC(=O)c1ccccc1 2392769 PKUPJRIDMQLMOC-UHFFFAOYSA-N 187.242 2.953 30 40 AFEB N#Cc1c[nH]cc1-c1ccccc1 5490468 BMMCNKYHQAKJBN-UHFFFAOYSA-N 168.199 2.553 30 40 AFEB CCC(=O)[C@H](C#N)c1ccccc1C 36930509 YWPPJDXXWSXEJS-LLVKDONJSA-N 187.242 2.581 30 40 AFEB Cc1ccc(C)c(N[C@@H](C)C#N)c1 47826226 MFCZQRVUWZNNRI-JTQLQIEISA-N 174.247 2.627 30 40 AFEB N#CC[C@@H](C#N)c1ccccc1Cl 41205124 UZIMSZWTOOTCFI-QMMMGPOBSA-N 190.633 2.861 30 40 AFEB C=CC(=O)c1ccc(OC)c(Cl)c1 71405363 QVWCJSWHCOUDBI-UHFFFAOYSA-N 196.633 2.717 30 40 AFEB CCCCCCC[C@@H](C)CO 104373428 BEGNRPGEHZBNKK-SNVBAGLBSA-N 158.285 2.975 30 40 AFEB in-vitro C1CCC(=NN=C2CCCC2)C1 5133577 KFQDLKRAVRTKMF-UHFFFAOYSA-N 164.252 2.931 30 40 AFEB Cc1nc2cc(N=[N+]=[N-])ccc2[nH]1 8385517 GVAIDMXMUTVEKJ-UHFFFAOYSA-N 173.179 2.813 30 40 AFEB in-vitro CC[C@@H](C)Nc1ccc(C#N)cc1 19951564 CRFGUGGRDSWGII-SECBINFHSA-N 174.247 2.769 30 40 AFEB C=C(CC)[C@@H]1CC[C@@H](C)C[C@H]1O 34448977 SGKASMFEMBXOEP-DVVUODLYSA-N 168.280 2.750 30 40 AFEB O=CC1(c2ccccc2Cl)CC1 58519739 XDNKYJFTWDUXDB-UHFFFAOYSA-N 180.634 2.571 30 40 AFEB C=C/C(=N\C(C)(C)C)N(CC)CC 104241667 NVUYUGVOJADGGA-ZRDIBKRKSA-N 182.311 2.711 30 40 AFEB C[C@]12CCC=CC1=CC(=O)CC2 1715020 NBMYMYDUONUXAL-LLVKDONJSA-N 162.232 2.632 30 40 AFEB N#Cc1cccc(C(=O)C2CCC2)c1 2514307 ARDHMRMXPTZBMD-UHFFFAOYSA-N 185.226 2.541 30 40 AFEB O=C(/C=C/c1ccc[nH]1)c1ccco1 39281237 PTBVOJDWRWNBJW-AATRIKPKSA-N 187.198 2.504 30 40 AFEB C=CCOc1cccc(NCC)c1 216874421 LCDWOPWZSQNSDU-UHFFFAOYSA-N 177.247 2.683 30 40 AFEB CC(C)CC(=O)/C=C\c1ccco1 17158877 ARPBBWPSIYPLJI-WAYWQWQTSA-N 178.231 2.908 30 40 AFEB Fc1cc(F)cc(C#CC2CC2)c1 95631898 BYVSJXZVRMMLMA-UHFFFAOYSA-N 178.181 2.726 30 40 AFEB O/N=C/c1ccc(Cl)c(Cl)c1 95917822 ROBIUDOANJUDHD-ONNFQVAWSA-N 190.029 2.802 30 40 AFEB C=CC[C@H](Cc1ccccc1)C(=O)O 1433093 VDJGCNARLOCVIY-LLVKDONJSA-N 190.242 2.506 30 40 AFEB CS/C(C)=[N+](\C)c1ccccc1 16137297 DVKYOPZOUTYATR-PKNBQFBNSA-N 180.296 2.742 30 40 AFEB c1cc(C2CC2)cc([C@H]2CO2)c1 87013590 HWNZISHQPBUCHJ-LLVKDONJSA-N 160.216 2.635 30 40 AFEB C=C(Br)CCC 95932706 KLSCAHRYGAYKJC-UHFFFAOYSA-N 149.031 2.695 30 40 AFEB CCCCCC/C=N/N(C)C 104046380 UMHVJTNVQIDHDE-MDZDMXLPSA-N 156.273 2.504 30 40 AFEB Cc1ccc(-c2ccc(C#N)cc2)nc1 45028351 JSDWOOVIJJDUTI-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB O=CC[C@H]1CCCc2ccccc21 69049518 JJRXPYDLZMZJCY-LLVKDONJSA-N 174.243 2.696 30 40 AFEB Cc1ccc(C#CC2CC2)cc1F 95633705 CSNMQKQENRJMGW-UHFFFAOYSA-N 174.218 2.896 30 40 AFEB CC[C@@H](C)n1c(C)cc(C#N)c1C 223696677 ZZNPZSPZPRGHMG-MRVPVSSYSA-N 176.263 2.948 30 40 AFEB C[C@@H]1Cc2c(C#N)ccc(Cl)c2O1 616567719 WZEQEPOUBXBEEG-ZCFIWIBFSA-N 193.633 2.535 30 40 AFEB C=C(C)P(=O)(OCC)OCC 5650770 ZUUVSPXGBMKSJV-UHFFFAOYSA-N 178.168 2.786 30 40 AFEB COc1cc(C)cc(Cl)c1C#N 217676570 KVVICPIAGDNGMZ-UHFFFAOYSA-N 181.622 2.529 30 40 AFEB CCCCCCCC[C@@H]1C[C@H]1C(N)=O 2099836 IEHQZROEAPZISA-GHMZBOCLSA-N 197.322 2.858 30 40 AFEB biogenic C[S+](C)c1ccc(Cl)cc1 5640958 IPNDUUNGLYGEFM-UHFFFAOYSA-N 173.688 2.577 30 40 AFEB C=CC[n+]1c(C)sc2ccccc21 6068583 VQNXSHSCOIBRJC-UHFFFAOYSA-N 190.291 2.683 30 40 AFEB C#Cc1cc(C(F)(F)F)ccc1F 62665356 FPXHQMWSRWFGDP-UHFFFAOYSA-N 188.123 2.826 30 40 AFEB Cc1ccc(C(=O)CC#N)cc1Cl 63021850 JMRZQWPHDJRLSX-UHFFFAOYSA-N 193.633 2.745 30 40 AFEB C=C[C@]1(O)C[C@@H](C(C)C)CC[C@H]1C 245239398 IOMIBDMBFPJMKN-WOPDTQHZSA-N 182.307 2.996 30 40 AFEB CC(=O)/C=C\c1cn(C)c2ccccc12 5831356 HCYQBFAGILCNRB-FPLPWBNLSA-N 199.253 2.781 30 40 AFEB CCSc1ccccc1C#N 20077595 BFLMZPFXXUVDMO-UHFFFAOYSA-N 163.245 2.670 30 40 AFEB in-vitro N#Cc1ccc2c(C#N)cccc2c1 62718894 FTPHGLJOANEDML-UHFFFAOYSA-N 178.194 2.583 30 40 AFEB N#Cc1ccc(-c2ccccc2C#N)o1 22124280 LRDJLAYDWYRLNU-UHFFFAOYSA-N 194.193 2.690 30 40 AFEB C=CCCc1cccc(OC(C)=O)c1 85650709 LTHDLAFMYGIQKK-UHFFFAOYSA-N 190.242 2.731 30 40 AFEB SCCc1ccc(Cl)s1 57936115 TUUXRRGJCGYNAR-UHFFFAOYSA-N 178.709 2.874 30 40 AFEB C(=N/c1nccs1)\c1ccccc1 101670273 SBGSQYOYJARUKS-XYOKQWHBSA-N 188.255 2.894 30 40 AFEB Cc1ccc([C@@H](C)C#N)cc1 19728844 VELPKXLIEFPYNV-VIFPVBQESA-N 145.205 2.622 30 40 AFEB in-vitro C=CC[C@H]1Cc2ccccc2[C@@H](C)N1 19905394 BQGFHMSIUNANNJ-PWSUYJOCSA-N 187.286 2.838 30 40 AFEB C=C(C)Cc1ccc(C(=O)O)cc1 2579572 SAMZPPSIMZAULA-UHFFFAOYSA-N 176.215 2.503 30 40 AFEB C#Cc1ccc(F)c(C(F)(F)F)c1 62605428 MYAWPMWHWQYGMT-UHFFFAOYSA-N 188.123 2.826 30 40 AFEB C=CCC(CN)(CC=C)CC=C 34867423 RXULCVSKHAEYOC-UHFFFAOYSA-N 165.280 2.660 30 40 AFEB C=C1CCCC[C@H]1C 59877556 QJXCDRBHYIAFTH-MRVPVSSYSA-N 110.200 2.753 30 40 AFEB CC1=CC(=O)[C@@H](CCC#N)C(C)(C)C1 5328567 VTIFMDJOBUCVCP-SNVBAGLBSA-N 191.274 2.852 30 40 AFEB CC(C)[C@@]1(c2ccccc2)CO1 13546100 VJOWUFINYRBNJV-LLVKDONJSA-N 162.232 2.568 30 40 AFEB in-vitro C=C[C@@H](N)[Si](CC)(CC)CC 195759056 WVYIZNXWTQCZTI-VIFPVBQESA-N 171.360 2.547 30 40 AFEB C/C=C/C(=O)c1ccccc1F 229488283 ZQOBESJMZHICGX-GORDUTHDSA-N 164.179 2.585 30 40 AFEB CCCCCCCC1OCCO1 2559071 LWJBQKKNODYJEI-UHFFFAOYSA-N 172.268 2.720 30 40 AFEB O=CCCc1ccc(F)c(Cl)c1 71499948 RUZDLPUZAMKBMP-UHFFFAOYSA-N 186.613 2.611 30 40 AFEB C(=N\Cc1ccccc1)\c1cccnc1 100050805 DXDPRQLAIWIMDP-PTNGSMBKSA-N 196.253 2.701 30 40 AFEB c1ccc2cc([C@H]3CO3)ccc2c1 2016450 LAGFFQGUWPDQNH-GFCCVEGCSA-N 170.211 2.911 30 40 AFEB O=C(/C=C/c1ccncc1)c1ccco1 5933603 GDDOEQSZYMBMAZ-ONEGZZNKSA-N 199.209 2.571 30 40 AFEB C=C(C)[C@@H](CC=C(C)C)OC(C)=O 15119947 CWASXXALUNZFAM-LLVKDONJSA-N 182.263 2.851 30 40 AFEB N#Cc1ccc(Cl)c2cccnc12 34382596 VNFGJIWZVKDQQV-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB CC(C)[C@H]1CC[C@@H](C)/C(=C/O)C1=O 100365488 YIQAYHQJSPWHMX-MNTZLAJPSA-N 182.263 2.700 30 40 AFEB CCc1ccc(C[C@H](C)C=O)cc1 2046166 COSSGWHBEHFKRM-JTQLQIEISA-N 176.259 2.627 30 40 AFEB C=C(C)Cc1cccc(OC(C)=O)c1 85650714 GFZBEOHAVIRFEH-UHFFFAOYSA-N 190.242 2.731 30 40 AFEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N/O)C2 100011485 OVFDEGGJFJECAT-SPZLPTGJSA-N 167.252 2.663 30 40 AFEB Cc1cc(Cl)cc(F)c1C#N 306906875 DANFQUYARGFMOD-UHFFFAOYSA-N 169.586 2.659 30 40 AFEB CCCCC[C@H]1CC=CC1=O 4273485 JGLHBDMSJIBQQI-VIFPVBQESA-N 152.237 2.712 30 40 AFEB Cc1cc(CC#N)c(C(F)(F)F)o1 64219845 NPZNEUBZPCSAIR-UHFFFAOYSA-N 189.136 2.673 30 40 AFEB C=C(C)[C@H]1CC=C(C)/C(=N/O)C1 100061205 JOAADLZWSUDMHZ-YHTNPHCKSA-N 165.236 2.749 30 40 AFEB CC[C@H](C)B1O[C@H](C)CC(C)(C)O1 169807901 ULSNDPBAQDCMPG-DTWKUNHWSA-N 184.088 2.879 30 40 AFEB O/N=C/c1c(Cl)cccc1Cl 4582627 YBSXDWIAUZOFFV-ONNFQVAWSA-N 190.029 2.802 30 40 AFEB in-vitro CC1=CC(=O)[C@]2(C)[C@@H](C)[C@H](C)[C@@]12C 4530503 WBZGVUGBGNGWMQ-XPXLGCRWSA-N 178.275 2.814 30 40 AFEB C=C1[C@@H](O)[C@@H]2CC[C@@H]1c1ccccc12 101037153 MNZJXKJBOYUCQG-ZWKOPEQDSA-N 186.254 2.578 30 40 AFEB C=CCCC(=O)c1cccc(C#N)c1 308461453 RDAWETVOTXKLDY-UHFFFAOYSA-N 185.226 2.707 30 40 AFEB O=C(C1=CCC=C1)c1ccccc1 12358832 UWVFLCKIUJCCST-UHFFFAOYSA-N 170.211 2.756 30 40 AFEB CC(C)(C)[C@@H]1CC[C@@H]2O[C@@H]2C1 22176387 BWERZOKUEPUTTM-HRDYMLBCSA-N 154.253 2.600 30 40 AFEB in-vitro C=CC[C@H](O)c1ccc(F)c(F)c1 42394676 BGXQUUVFJPLFET-JTQLQIEISA-N 184.185 2.574 30 40 AFEB C=C/C(=N\c1ccccc1)NC(C)C 17123035 NIRKTSQTJKFYMM-UHFFFAOYSA-N 188.274 2.901 30 40 AFEB CC[C@H](C)Nc1cccc(F)c1C#N 35134915 USIDZEOQFBSJJU-QMMMGPOBSA-N 192.237 2.908 30 40 AFEB COc1ccccc1CCCC#N 41199177 YQCWMFXWZQZVEC-UHFFFAOYSA-N 175.231 2.541 30 40 AFEB in-vitro CC1(C#N)CCC(F)(F)CC1 242592180 OLBSXGQQIBXNOH-UHFFFAOYSA-N 159.179 2.726 30 40 AFEB C=CCCCCCCCCC(N)=O 1672958 YRIDFQASBDRMBJ-UHFFFAOYSA-N 183.295 2.779 30 40 AFEB CC1=C[C@H](C)[C@H](C#N)[C@@H](C)C1 4770131 YUSPEOWVUKLLLZ-GUBZILKMSA-N 149.237 2.748 30 40 AFEB O/N=C1\CCC[C@@H]2CCCC[C@H]12 17313585 GRJRDRAWBRAMAO-IYORNCFKSA-N 167.252 2.807 30 40 AFEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)OC)C2 100274517 YZYWTNCQRPSUNE-SKDRFNHKSA-N 194.274 2.542 30 40 AFEB CC[C@@H](C)B1O[C@@H](C)CC(C)(C)O1 169807895 ULSNDPBAQDCMPG-BDAKNGLRSA-N 184.088 2.879 30 40 AFEB [N-]=[N+]=Nc1ccc(Br)cn1 87667249 SDNMILYGTDYJNH-UHFFFAOYSA-N 199.011 2.786 30 40 AFEB CCC(C[C@@H](C)CC)=NO 252338798 CBVWMGCJNPPAAR-ZETCQYMHSA-N 143.230 2.663 30 40 AFEB C#CCN([Si](C)(C)C)[Si](C)(C)C 195918254 KSLOZLAHDHSVAG-UHFFFAOYSA-N 199.446 2.591 30 40 AFEB CCCCCC(C)(C)NCCC#N 228946292 FZINIGKYNKLRJO-UHFFFAOYSA-N 182.311 2.849 30 40 AFEB CCCCCCCC[C@H]1C[C@H]1C(N)=O 2099835 IEHQZROEAPZISA-WDEREUQCSA-N 197.322 2.858 30 40 AFEB biogenic C[C@H](C#N)c1ccc(Cl)cc1 6032427 GIZHRKQXPROIGC-SSDOTTSWSA-N 165.623 2.967 30 40 AFEB c1ccc2cc(C[C@H]3CO3)ccc2c1 34446337 UKFXIJGSHYFEJE-ZDUSSCGKSA-N 184.238 2.781 30 40 AFEB in-vitro C=CC[C@H](O)c1cccc(F)c1C 95731601 ZMTRTAZZPXGWHJ-NSHDSACASA-N 180.222 2.744 30 40 AFEB COc1ccc2c(c1)[C@@H](S)CC2 86244702 OZRXAVCYCZRMKI-JTQLQIEISA-N 180.272 2.612 30 40 AFEB O/N=C1\Cc2cccc3cccc1c23 100949261 YBYBQPOXHIHVOX-ACCUITESSA-N 183.210 2.574 30 40 AFEB C/C=C\C#CC#C/C=C/c1ccco1 111488306 GRBKWAXRYIITKG-QQOOZTEWSA-N 182.222 2.876 30 40 AFEB CC1=CC(=O)[C@@]2(C)C(C)=C(C)[C@@]12C 1714881 FZNJZNVVPAGUNB-VXGBXAGGSA-N 176.259 2.878 30 40 AFEB C=C1/C(=N/OC)C[C@H]2C[C@@H]1C2(C)C 4834756 UFNUJHYLENNBLC-AITUUCJRSA-N 179.263 2.611 30 40 AFEB N#CCCCOc1cccc(F)c1 19433012 JYIQIFAMZDQAIL-UHFFFAOYSA-N 179.194 2.508 30 40 AFEB [N-]=[N+]=Nc1ccsc1C=O 39933118 UJRSOSLXMVZOLC-UHFFFAOYSA-N 153.166 2.502 30 40 AFEB in-vitro C=C(C)Cc1cc(F)ccc1OC 43209515 IRVRNUGYXWBQHA-UHFFFAOYSA-N 180.222 2.953 30 40 AFEB Cc1ccc(C#N)cc1C1CC1 1250032834 JYKNQMJPNPZXSW-UHFFFAOYSA-N 157.216 2.744 30 40 AFEB CC(C)C#C/C=C/C(C)C 1765442 FGLNIYXXYPEICN-FNORWQNLSA-N 136.238 2.858 30 40 AFEB N#Cc1cnc2ccccc2c1Cl 2506546 HCXMIOZRXOIQHX-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB in-vitro CC1(C)/C(=N/O)[C@@]2(C)CC[C@H]1C2 100099975 POYGWXWGOBEMAT-VLFOWITASA-N 167.252 2.663 30 40 AFEB CCCCCCCCOC 1845535 RIAWWRJHTAZJSU-UHFFFAOYSA-N 144.258 2.993 30 40 AFEB CC1(C)[C@@H]2CC=C(CCC=O)[C@H]1C2 2559096 DDFGFKGJBOILQZ-GHMZBOCLSA-N 178.275 2.958 30 40 AFEB CC(C)[C@@H](C#N)c1ccc(N)cc1 4137120 YGBYYJNRQSYRBG-LLVKDONJSA-N 174.247 2.532 30 40 AFEB CC(=C\c1ccccc1)/C(C)=N/O 13466712 RPCAQDVUXPFSNA-CDKJVOIVSA-N 175.231 2.940 30 40 AFEB in-vivo Oc1ccc(C#Cc2ccccc2)cc1 34599649 NVUNTCDLAQYNFR-UHFFFAOYSA-N 194.233 2.792 30 40 AFEB c1ccc2c([C@@H]3CO3)cccc2c1 22176005 VEKOQDMCBFGHBI-LBPRGKRZSA-N 170.211 2.911 30 40 AFEB in-vitro C=CCCc1cc(OC)ccc1OC 43208790 ZBBBWTSWHIBEQB-UHFFFAOYSA-N 192.258 2.822 30 40 AFEB O/N=C1\CC2C[C@H]3CC1C[C@H](C2)C3 108424324 ZHDRQJWVVAYIQP-GMHRUZCOSA-N 179.263 2.663 30 40 AFEB CCc1ccc(C#N)n1C(C)C 226022244 YIEBKNFXCNJFAG-UHFFFAOYSA-N 162.236 2.503 30 40 AFEB CC(C)(C=O)c1c[nH]c2ccccc12 84450508 YVFHCCMQQPINBU-UHFFFAOYSA-N 187.242 2.644 30 40 AFEB Cc1cccn1Cc1ccc(C#N)cc1 167344077 LRTHAQXLVRZBJX-UHFFFAOYSA-N 196.253 2.717 30 40 AFEB C=C1C(=O)[C@H](C(C)C)CC[C@H]1C 4266494 IRMRWAWQVBGNMC-SCZZXKLOSA-N 166.264 2.814 30 40 AFEB C=CCc1sccc1C 34087598 WJXDEAMBJAQCPZ-UHFFFAOYSA-N 138.235 2.785 30 40 AFEB N#Cc1cnc(Cl)c2sccc12 238518959 ZTVKHPONGLHUJD-UHFFFAOYSA-N 194.646 2.821 30 40 AFEB C[C@H]1C=CC[C@](C)(C#N)C1 1569020 BFXRUJXGHHYJAB-IUCAKERBSA-N 135.210 2.502 30 40 AFEB C[C@H]1[C@@H]2C[C@H](C/C2=N\O)C1(C)C 100707782 HHZVCCHVDIVHOG-FONNXIIGSA-N 167.252 2.519 30 40 AFEB CCCCC[C@@H](CCC#N)C(=O)O 3033123 ITHZUEVFEQNQNZ-VIFPVBQESA-N 183.251 2.571 30 40 AFEB biogenic,in-vitro C=C(C)C(=O)c1ccc(C)c(F)c1 86022322 QYIPYCJYPXSTQE-UHFFFAOYSA-N 178.206 2.893 30 40 AFEB CC1=C[C@H](C)[C@@H](C#N)[C@H](C)C1 102667882 YUSPEOWVUKLLLZ-IVZWLZJFSA-N 149.237 2.748 30 40 AFEB C=CCC(O)(CC=C)CCC 1696967 UPDFVVLBKBYBOG-UHFFFAOYSA-N 154.253 2.670 30 40 AFEB N#Cc1cccc(C(=O)C2CCCC2)c1 2514352 DZSDRYMVLNIHQA-UHFFFAOYSA-N 199.253 2.931 30 40 AFEB O=C1C=C(Cc2ccccc2)CC1 36466524 QTXNAXAZAHYCSE-UHFFFAOYSA-N 172.227 2.518 30 40 AFEB C=CCC(=O)c1ccccc1F 49804802 WFFNCDJZZOPHQE-UHFFFAOYSA-N 164.179 2.585 30 40 AFEB C[C@H]1CC[C@@](C)(C=O)C1(C)C 75541891 XFHJFSKPUCMPGP-WPRPVWTQSA-N 154.253 2.648 30 40 AFEB N#CCCCSC(F)(F)F 123656885 NGCVKGPZOAAPGT-UHFFFAOYSA-N 169.171 2.543 30 40 AFEB CC1(C=O)CCCCCC1 95347801 UMSZWTBBBMGEAE-UHFFFAOYSA-N 140.226 2.546 30 40 AFEB in-vitro C=CCCC(=O)NC1CCC(=C)CC1 618256354 GUXHFKCHORDKLW-UHFFFAOYSA-N 193.290 2.568 30 40 AFEB C1CCC23CCCCC2(C1)O3 1722900 MGMQFOAIPNIWQH-UHFFFAOYSA-N 152.237 2.642 30 40 AFEB C/N=C/c1c(O)ccc2ccccc12 100361177 YLXTWYXVORBYHH-MDWZMJQESA-N 185.226 2.594 30 40 AFEB CC(C)c1ccc(C(=O)CC=O)cc1 101837645 NGIJJKCNSNMZLK-UHFFFAOYSA-N 190.242 2.582 30 40 AFEB C=CCOC(OCC=C)c1ccco1 2144168 LCVGEOSDMGGCBQ-UHFFFAOYSA-N 194.230 2.683 30 40 AFEB CC(C)c1ccccc1C#N 38337390 LRKBACPCJTXJNF-UHFFFAOYSA-N 145.205 2.682 30 40 AFEB C=CCCC(=O)c1cccs1 70593427 UMQJUMQJBPQOLL-UHFFFAOYSA-N 166.245 2.897 30 40 AFEB CC(C)c1ccc(C#N)c([N+](=O)[O-])c1 85210616 MQVNDMISUCFHRG-UHFFFAOYSA-N 190.202 2.590 30 40 AFEB C=CCc1cccc(CC=C)c1O 1689812 RMXNSQWYMVTLEU-UHFFFAOYSA-N 174.243 2.849 30 40 AFEB N#CCCN1CCC[C@@H]2CCCC[C@@H]21 35159940 NNZUNUKJWGUGKW-RYUDHWBXSA-N 192.306 2.555 30 40 AFEB Cc1ccc(N)cc1-c1ccc(C#N)o1 45920993 PHAHFQORLUVDBS-UHFFFAOYSA-N 198.225 2.709 30 40 AFEB N#CC1(Cc2cc(F)cc(F)c2)CC1 307616675 TZHFDYOCLIAYFP-UHFFFAOYSA-N 193.196 2.811 30 40 AFEB C=CC[C@H](C)C(C)C 1765408 UFWIBUBEFUNVNI-QMMMGPOBSA-N 112.216 2.855 30 40 AFEB in-vitro C[C@H](S)c1ccc(F)cc1 19414304 RBKUHCNEYMGINB-LURJTMIESA-N 156.225 2.817 30 40 AFEB CC(C)/C=C/C(=O)CC(C)C 18033018 CZOUKEVZSCNCAE-AATRIKPKSA-N 154.253 2.814 30 40 AFEB biogenic [N-]=[N+]=Nc1cnc2ccccc2n1 87667324 IIJRCOPLEYEZOZ-UHFFFAOYSA-N 171.163 2.572 30 40 AFEB CC/C=C(\C)[C@@](C#N)(C(=O)O)C(C)C 1710297 WLHIEIPSYVPTJR-LAHYYIKRSA-N 195.262 2.593 30 40 AFEB C=CC/C(F)=C(/F)Cl 2525223 DNVLBCKCKFFSTP-PLNGDYQASA-N 138.544 2.909 30 40 AFEB in-vitro CC(=C/c1ccccc1)/C(C)=N\O 104329217 RPCAQDVUXPFSNA-DMGFJBLZSA-N 175.231 2.940 30 40 AFEB in-vivo N#CCc1ccc(-n2cccc2)cc1 1390680 TUPNPKCVKSNDIU-UHFFFAOYSA-N 182.226 2.543 30 40 AFEB CN(C)/N=C\c1cccc2ccccc12 5187396 DFEZHELNRPACHC-UVTDQMKNSA-N 198.269 2.735 30 40 AFEB CC(=O)CC[C@@H](C#N)c1ccccc1 5601927 RNBFYSSNUPZCDQ-LBPRGKRZSA-N 187.242 2.663 30 40 AFEB CCC[S@@+](C)Cc1ccccc1 8387013 UUDYANGLQXIKEH-LBPRGKRZSA-N 181.324 2.845 30 40 AFEB N#Cc1ccccc1NCc1ccco1 19921424 KUDSLEWSBLTGCG-UHFFFAOYSA-N 198.225 2.763 30 40 AFEB in-vitro CC(C)[C@H](C#N)C(=O)c1ccsc1 41045604 KSDDSDKDORRZOE-VIFPVBQESA-N 193.271 2.727 30 40 AFEB C#Cc1cc(C)nc2ccc(C)cc12 685936836 AHKPBWQJBAPMFH-UHFFFAOYSA-N 181.238 2.833 30 40 AFEB Cc1ccccc1[C@H](C#N)C(=O)C1CC1 36930507 MEOYZPUHTXSENW-LBPRGKRZSA-N 199.253 2.581 30 40 AFEB C#C[C@@H](O)c1ccc(C(C)(C)C)cc1 39398097 CDKPCBWQFWORLM-GFCCVEGCSA-N 188.270 2.651 30 40 AFEB C[C@@H]1CC(C#N)C[C@@H](C)C1 82830607 JEZCNMKKLFSZFR-YUMQZZPRSA-N 137.226 2.582 30 40 AFEB in-vitro CC1(C)C[C@]2(C)C[C@@H]1C/C2=N\O 103599460 IDTJZQDNQDVVPG-SPZLPTGJSA-N 167.252 2.663 30 40 AFEB N#CC1(Cc2ccccc2)CC1 142623921 RVLXQVFSQVDAJR-UHFFFAOYSA-N 157.216 2.533 30 40 AFEB C=C(Cl)Cc1cc(C)ccn1 43209570 CKIPCCIXUIQVOL-UHFFFAOYSA-N 167.639 2.685 30 40 AFEB C[C@@H](C#N)CSc1ccccc1N 60276671 LEJKBHPVLSGOKK-QMMMGPOBSA-N 192.287 2.521 30 40 AFEB in-vitro O=CCCCc1c[nH]c2ccccc12 79710498 JEWJKXCTSJPXSF-UHFFFAOYSA-N 187.242 2.690 30 40 AFEB Cc1cc(C#N)cn1C1CCCC1 223750219 HLMFNJJQLIGVIR-UHFFFAOYSA-N 174.247 2.783 30 40 AFEB CCCC#CC(=O)OC1CCCCC1 1697005 NWTSAKLCGWKYPZ-UHFFFAOYSA-N 194.274 2.666 30 40 AFEB CCCP(=O)(CC#N)CCC 7996904 GBAPQPNZSHEMDY-UHFFFAOYSA-N 173.196 2.693 30 40 AFEB COc1ccc2c(c1)CCC[C@H]2C#N 34241486 YDZKXSJJOKITBK-JTQLQIEISA-N 187.242 2.639 30 40 AFEB in-vitro C=C(C)CCCCCOC(C)=O 2579422 CJCIHOJAOWIHRV-UHFFFAOYSA-N 170.252 2.686 30 40 AFEB C=C1C(=O)[C@@H](C(C)C)CC[C@H]1C 4266492 IRMRWAWQVBGNMC-PSASIEDQSA-N 166.264 2.814 30 40 AFEB C=CCON=C1CCCCC1 5377412 AHWHNTSFSCKUDQ-UHFFFAOYSA-N 153.225 2.509 30 40 AFEB N#CCCc1ccnc2ccccc12 13281510 CZORFNVPQFBPOQ-UHFFFAOYSA-N 182.226 2.691 30 40 AFEB CC1(C)[C@H]2C=C/C(=N\O)[C@@]1(C)CC2 100363390 VVLVKIUAFXAMBW-WZIROQLVSA-N 179.263 2.829 30 40 AFEB N#Cc1cc(C2CC2)c(N)c2c1CCC2 2088617656 AOHYNCGHNGVLLY-UHFFFAOYSA-N 198.269 2.507 30 40 AFEB C=C(C)c1cccc(C(C)=O)c1 34091808 CDWRSUNYLNEVTA-UHFFFAOYSA-N 160.216 2.922 30 40 AFEB C=C(C)Cc1cc(OC)ccc1OC 39319749 GFDWDPQVQYEJCD-UHFFFAOYSA-N 192.258 2.822 30 40 AFEB C=C(C)[C@@H]1CC[C@H](C)C[C@H]1OC(C)=O 3861407 HLHIVJRLODSUCI-ZMLRMANQSA-N 196.290 2.930 30 40 AFEB biogenic,in-vitro C=C1C(=O)[C@H](C(C)C)CC[C@@H]1C 4266497 IRMRWAWQVBGNMC-WPRPVWTQSA-N 166.264 2.814 30 40 AFEB C=C[C@@H]1CCCN1C(=O)OC(C)(C)C 34184528 HYHWHEBWKXKPGG-SECBINFHSA-N 197.278 2.572 30 40 AFEB in-vitro C=C(C)CC[C@@H](OC(C)=O)C(=C)C 3132329 DYOVYOHBIWPENG-LLVKDONJSA-N 182.263 2.851 30 40 AFEB C=CCc1ccc(OCC)cc1 43208770 CTUBIVNNIWIXNB-UHFFFAOYSA-N 162.232 2.814 30 40 AFEB Cc1nc(-c2ccccc2)ccc1C#N 71254869 JFQLFRPETULKTR-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB N#CCC(=O)c1cccc(Cl)c1F 88121924 KATWYNUQOFLYGD-UHFFFAOYSA-N 197.596 2.575 30 40 AFEB N#CC[C@H]1C[C@@H]1c1ccccc1 95093976 PIGHKMGUJVDMEM-WDEREUQCSA-N 157.216 2.704 30 40 AFEB N#Cc1ncc(-c2ccccc2)s1 82046562 NMASKEKEMZPIOW-UHFFFAOYSA-N 186.239 2.682 30 40 AFEB C1=C[C@@]23CCCC[C@]12C[C@@H]1O[C@H]1C3 104282250 GMNZGFNCUBDSHB-NNYUYHANSA-N 176.259 2.664 30 40 AFEB N#Cc1cc(F)cc(C2CC2)c1 1250032137 AOEYNMSXIAWWRF-UHFFFAOYSA-N 161.179 2.575 30 40 AFEB C[C@@H](OCCC#N)c1ccccc1 19430379 QYJCIHIXJNJCAT-SNVBAGLBSA-N 175.231 2.678 30 40 AFEB N#Cc1ccccc1Oc1ccccn1 95347346 VHNNKCRDKWVTFA-UHFFFAOYSA-N 196.209 2.746 30 40 AFEB in-vitro C=C[S@](=O)CCCCCCC 104161620 PDEZYDKEXRQBQG-LLVKDONJSA-N 174.309 2.849 30 40 AFEB Cc1cc(C(=O)CC#N)ccc1Cl 74247363 MLNOUWBNAASDOE-UHFFFAOYSA-N 193.633 2.745 30 40 AFEB CCCCC#CC(OCC)OCC 2579221 NKXTVBJJMIROGV-UHFFFAOYSA-N 184.279 2.579 30 40 AFEB Cc1ccc(C2(C#N)CC2)c(C)c1 84443240 ORAIBQDLBCPLBS-UHFFFAOYSA-N 171.243 2.859 30 40 AFEB C[C@H]1C=CC[C@@](C)(C#N)C1 1569018 BFXRUJXGHHYJAB-DTWKUNHWSA-N 135.210 2.502 30 40 AFEB CCCCCC[C@@H](C)C=O 2036787 ZKPFRIDJMMOODR-SECBINFHSA-N 142.242 2.792 30 40 AFEB endogenous,in-man C=C(C)C(=O)c1cccc(F)c1 38312267 MOTPSUDLHGZOQW-UHFFFAOYSA-N 164.179 2.585 30 40 AFEB CCc1ccc(C#N)n1[C@@H](C)CC 226022053 QYCHJKGGMZAEHN-VIFPVBQESA-N 176.263 2.893 30 40 AFEB [N-]=[N+]=Nc1cccc2c[nH]nc12 1857787009 XDTXGOKQVXUHFV-UHFFFAOYSA-N 159.152 2.505 30 40 AFEB CCc1ccccc1-n1cccc1C#N 223733208 DDPYCWNIHQUISN-UHFFFAOYSA-N 196.253 2.911 30 40 AFEB C#CCCCCCCC#CCN(C)C 1782899 GJPGTGGTTIELAS-UHFFFAOYSA-N 191.318 2.525 30 40 AFEB CC[C@@H](C)C(=O)C#Cc1ccccc1 307700736 QUZQJKNRRZQEHE-LLVKDONJSA-N 186.254 2.653 30 40 AFEB Cc1ccc(S[C@@H](C)C#N)cc1 40161353 BXEFZEBQJZYJKZ-VIFPVBQESA-N 177.272 2.999 30 40 AFEB C=C(C)CN[C@H]1CCCC[C@@H]1C 41582421 HDWITHZTHXETEU-QWRGUYRKSA-N 167.296 2.731 30 40 AFEB C=CCCCNCc1ccccc1 5631187 LSIHVRMYKSMLRY-UHFFFAOYSA-N 175.275 2.742 30 40 AFEB COc1ccc2c(c1)[C@H](S)CC2 86244701 OZRXAVCYCZRMKI-SNVBAGLBSA-N 180.272 2.612 30 40 AFEB C=C(C)C(=O)c1ccc(F)cc1C 87548163 OIBNKVZOKKNEIT-UHFFFAOYSA-N 178.206 2.893 30 40 AFEB C[C@H]1[C@@H]2C[C@H](C/C2=N/O)C1(C)C 100480135 HHZVCCHVDIVHOG-KVXWOJAYSA-N 167.252 2.519 30 40 AFEB C/C(=N/O)[C@@H]1C[C@@H]1c1ccccc1 143135490 NIHVGWBWZROMQR-JNBVNVQXSA-N 175.231 2.640 30 40 AFEB C=CCCc1ccc(F)cc1 2567246 FFFAIJCWQUVINB-UHFFFAOYSA-N 150.196 2.944 30 40 AFEB in-vitro O=C1CCC/C1=C/Nc1ccccc1 207005914 NJPHRABPGJLGHX-KTKRTIGZSA-N 187.242 2.735 30 40 AFEB N#Cc1ccccc1-c1ccco1 2525625 XLZNEBADSPRURH-UHFFFAOYSA-N 169.183 2.818 30 40 AFEB in-vitro N#C[C@@H](F)c1nc2ccccc2s1 9477648 FVYBZSBOZDMFLD-ZCFIWIBFSA-N 192.218 2.830 30 40 AFEB N#Cc1ccc(-c2ccccc2F)o1 46086233 BLHMOMCRHFRSQC-UHFFFAOYSA-N 187.173 2.957 30 40 AFEB CCOc1ccc(C#CC2CC2)cc1 95632078 UOJQPAVRBHNMLI-UHFFFAOYSA-N 186.254 2.847 30 40 AFEB C/C=C/C(=O)c1ccccc1C 38220353 KOHNRVDSSHVWHH-ZZXKWVIFSA-N 160.216 2.754 30 40 AFEB C/C(=N\O)c1oc2ccccc2c1C 32627629 LYXPVBXCEATBBO-XYOKQWHBSA-N 189.214 2.939 30 40 AFEB in-vitro CCOc1cc(C#N)c2ccccc2n1 68796487 IIEWEOBJLYFZEH-UHFFFAOYSA-N 198.225 2.505 30 40 AFEB Cc1cccn1Cc1ccccc1C#N 226032416 XPRIHQBMPDGIJW-UHFFFAOYSA-N 196.253 2.717 30 40 AFEB C(#Cc1ccco1)Cc1ccccc1 968385 ICRHFCVRNWSKQH-UHFFFAOYSA-N 182.222 2.874 30 40 AFEB in-vitro N#Cc1ccncc1Oc1ccccc1 75599075 BLBNWYFNLQKNLZ-UHFFFAOYSA-N 196.209 2.746 30 40 AFEB N#Cc1ccc2ncc(Cl)cc2c1 78204318 SIBFLEXPJNDLSZ-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB C=CCCC(=O)C#Cc1ccccc1 307367833 MOTZSUNONWKRHF-UHFFFAOYSA-N 184.238 2.573 30 40 AFEB C=C(Cl)Cc1ccc(C#N)cc1 2567494 DTKIMQLEKYNICM-UHFFFAOYSA-N 177.634 2.853 30 40 AFEB C[S+](C)C12CC3CC(CC(C3)C1)C2 5217799 TXXGWGNBQZFMBL-UHFFFAOYSA-N 197.367 2.833 30 40 AFEB CCCC#Cc1cc(F)ccc1OC 95633655 IOQLMCJOGCNNGZ-UHFFFAOYSA-N 192.233 2.986 30 40 AFEB C/C=C/C(=O)c1ccc(OC)c(C)c1 306625002 GKBMSRJAAFJLEI-SNAWJCMRSA-N 190.242 2.762 30 40 AFEB C=C1C[C@H]([C@H]2CCC(C)(C)C2)OC1=O 1567437 QGVDGQSAWJLGFB-VHSXEESVSA-N 194.274 2.684 30 40 AFEB Cc1cc2nc(CS)[nH]c2cc1C 4775707 PXPXXPJORACKKN-UHFFFAOYSA-N 192.287 2.610 30 40 AFEB C=C(C)Cc1ccc(OC)cc1 34413861 HXRBMAXKVVLXFD-UHFFFAOYSA-N 162.232 2.814 30 40 AFEB CCCOc1ccc(/C(C)=N\O)cc1 85205429 YKWQJIJVMOLTFK-XFXZXTDPSA-N 193.246 2.674 30 40 AFEB C/C=C/C(=O)c1ccc(OC)cc1C 234822830 MCEAUJHPOGBCLF-SNAWJCMRSA-N 190.242 2.762 30 40 AFEB N#CCc1cc(F)c(F)cc1Cl 39712918 OMDUVHDMGXUSLW-UHFFFAOYSA-N 187.576 2.684 30 40 AFEB FC(F)(F)/C=N\Cc1ccccc1 100055113 SVXVQGHKZKUEIS-QPEQYQDCSA-N 187.164 2.820 30 40 AFEB CC1=CC2=CC(=O)CC[C@@H]2CC1 1850533 NGSXTBFUMNXJDK-VIFPVBQESA-N 162.232 2.632 30 40 AFEB endogenous,in-man C[C@H](C=O)CC1CCCCC1 2046155 NYFQSZVPADHYTD-VIFPVBQESA-N 154.253 2.792 30 40 AFEB in-vitro N#CCCCCCCN=[N+]=[N-] 4984157 HEVBNULACVTWLR-UHFFFAOYSA-N 152.201 2.771 30 40 AFEB Cc1cccc(OCCCC#N)c1C 9236093 OMJJDWCZJGCLHW-UHFFFAOYSA-N 189.258 2.986 30 40 AFEB in-vitro O=C1CCC(O)=C1C1CCCCC1 100040577 JBLWIYNUTXUXIZ-UHFFFAOYSA-N 180.247 2.742 30 40 AFEB CCOc1ccc(/C=N/O)cc1Cl 140677675 RMBWZHVQEJRCLS-IZZDOVSWSA-N 199.637 2.547 30 40 AFEB C=C(C)c1ccc(C=O)cc1 14591755 IRWAASJGTLXGMV-UHFFFAOYSA-N 146.189 2.532 30 40 AFEB endogenous,in-man Oc1ccccc1/C=N/c1cccnc1 16932165 RJMOGSGZQSAJDH-RIYZIHGNSA-N 198.225 2.538 30 40 AFEB CCc1ccc([C@@H](C)C=O)cc1 32006086 BOHZEPKRYGNOOZ-VIFPVBQESA-N 162.232 2.551 30 40 AFEB C=CCN(CC=C)C1CCCCC1 4673432 OQPJPTHRWIALLQ-UHFFFAOYSA-N 179.307 2.993 30 40 AFEB C=CC[C@H](C)N(C)C(=O)OC(C)(C)C 34580533 MGFRWLSGAABYES-VIFPVBQESA-N 199.294 2.818 30 40 AFEB C=C(Cl)Cc1ccc(C)cn1 43209573 DEGOECNGZZTAFE-UHFFFAOYSA-N 167.639 2.685 30 40 AFEB CCCc1ccc([C@@H](C)C=O)cc1 36156280 ABLUHBDTSLIOBS-JTQLQIEISA-N 176.259 2.942 30 40 AFEB N#Cc1cccc2c(Cl)nccc12 82766577 CXFDSWMDWPVWKF-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB in-vitro CCC/N=C(C)\C(C)=N\CCC 104260550 NUNHRUFFBWSJKW-DSOJMZEYSA-N 168.284 2.728 30 40 AFEB C=C[C@@H](C)CCCC 2037579 QDMFTFWKTYXBIW-MRVPVSSYSA-N 112.216 2.999 30 40 AFEB Cc1ccc(O)c(/C(=N/O)C(C)C)c1 5541873 FOWQJTQVVSLNDK-VAWYXSNFSA-N 193.246 2.535 30 40 AFEB C(=N/c1ccccn1)\c1ccccc1 11535900 GFPQOWWUXFPGPU-GXDHUFHOSA-N 182.226 2.832 30 40 AFEB CC1(C)CCC[C@@H](CC=O)C1 33951046 BDNFKTJPCKWKHE-VIFPVBQESA-N 154.253 2.792 30 40 AFEB CC(=O)/C=C(\O)c1ccc(Cl)cc1 101002666 QDYDFLYIRMEZAB-POHAHGRESA-N 196.633 2.828 30 40 AFEB CCOc1cc(C#N)ccc1Cl 28278374 QHLPDFBWMVECAN-UHFFFAOYSA-N 181.622 2.610 30 40 AFEB C[C@H](CC#N)c1ccccc1 62715533 JBDOBSSRYFZPAN-SECBINFHSA-N 145.205 2.704 30 40 AFEB in-vitro CC1(C)CCC(CC=O)CC1 107117780 YEACCBWVDDIELV-UHFFFAOYSA-N 154.253 2.792 30 40 AFEB C=C(CC)CC[C@](C)(O)CC 5767957 CZBZCHPXBPHOSA-SNVBAGLBSA-N 156.269 2.894 30 40 AFEB CC(C)[C@]1(c2ccccc2)CO1 13546101 VJOWUFINYRBNJV-NSHDSACASA-N 162.232 2.568 30 40 AFEB in-vitro CC(C)COc1ccccc1C#N 19507427 XFQVUWGQZLJGJQ-UHFFFAOYSA-N 175.231 2.593 30 40 AFEB CC(=O)C/C(C)=N\c1ccccc1 100069111 JHTINWQRILLZLO-XFXZXTDPSA-N 175.231 2.758 30 40 AFEB C=CCc1c(C)nc2ccccc2c1N 518092 ZRAGHXHGPPWNSM-UHFFFAOYSA-N 198.269 2.854 30 40 AFEB biogenic C=CCNc1ncnc2ccc(C)cc12 1780070 LPKJVEMSQKGOHR-UHFFFAOYSA-N 199.257 2.536 30 40 AFEB O=CCc1ccc(Cl)c(Cl)c1 2581079 IGCIXTSHNCIYBP-UHFFFAOYSA-N 189.041 2.735 30 40 AFEB in-vitro CC(=O)/C(C)=C\Nc1ccccc1 4235507 FYUJSFHKZBYJLS-HJWRWDBZSA-N 175.231 2.591 30 40 AFEB CC(C)C/N=C/c1cccs1 38616095 ZIASKGNEMKVMNA-JXMROGBWSA-N 167.277 2.823 30 40 AFEB CCCCCCC[C@@H]1CCC[C@@H]1NN 104556309 OSYCDWVVUASXFX-NEPJUHHUSA-N 198.354 2.979 30 40 AFEB CCC/C=N/CCCC 16892235 GMYLJUMIAPOWOO-VQHVLOKHSA-N 127.231 2.657 30 40 AFEB C=C(C)Cc1cccc(F)c1C#N 43208819 YGKDXGMCTGNKTC-UHFFFAOYSA-N 175.206 2.816 30 40 AFEB CC/C=C(\C)[C@](C#N)(C(=O)O)C(C)C 1710295 WLHIEIPSYVPTJR-OALRPVAKSA-N 195.262 2.593 30 40 AFEB CCCCCCCC[C@H](C#N)C(=O)O 3033117 WEHDENOCYBOHHJ-SNVBAGLBSA-N 197.278 2.961 30 40 AFEB C=C(F)CCCCCC(=O)O 39074271 KHTPRWGUPVDYDP-UHFFFAOYSA-N 160.188 2.505 30 40 AFEB Cc1cc(C)c(C)c(CC=O)c1C 43502326 CBIKWMRCEGJAAP-UHFFFAOYSA-N 176.259 2.662 30 40 AFEB CCC[C@H]1CCC(=O)/C(=C\N(C)C)C1 82545870 XFMCXDVTHSSDHZ-RGAIUGGKSA-N 195.306 2.601 30 40 AFEB CCCCCCC/C=N\O 104251627 GGZXEEFQIXMFBF-HJWRWDBZSA-N 143.230 2.807 30 40 AFEB C=C(C)C(=O)c1ccc(F)c(OC)c1 169190541 MQIBSMVMCYLDAM-UHFFFAOYSA-N 194.205 2.593 30 40 AFEB C=C(C)C(=O)c1ccc(F)cc1 8682283 DUOJDZXDNXBCHN-UHFFFAOYSA-N 164.179 2.585 30 40 AFEB ON=Cc1cccc(C(F)(F)F)c1 242495529 GIONPAPDKZQLTK-UHFFFAOYSA-N 189.136 2.514 30 40 AFEB C=C(C)COCc1ccccc1 1696007 CYZYBHBEBHVRMJ-UHFFFAOYSA-N 162.232 2.779 30 40 AFEB in-vitro O/N=C/c1ccccc1C(F)(F)F 1855607 GBZLIAANNYDSOB-LFYBBSHMSA-N 189.136 2.514 30 40 AFEB in-vitro O=C(/C=C/c1ccco1)c1ccco1 4039997 CJSUJEFIWCHVLJ-AATRIKPKSA-N 188.182 2.769 30 40 AFEB biogenic C=C(C)[C@@H]1CC[C@@H](C)[C@@](C)(O)C1 103212086 WRYYGLCFICXHTD-MXWKQRLJSA-N 168.280 2.750 30 40 AFEB CC(C)[C@@H]1CC[C@@](C)(C=O)C1 1626987 IZQRZCDUSFMEBI-NXEZZACHSA-N 154.253 2.648 30 40 AFEB C=C(CCO)c1ccc(Cl)cc1 165434975 HIMDEMGEUMKOQE-UHFFFAOYSA-N 182.650 2.736 30 40 AFEB C=CCc1c(C)ccc(C)c1O 1690097 OPXKDTAJJMNIHI-UHFFFAOYSA-N 162.232 2.738 30 40 AFEB N#Cc1cccc2cccc(C#N)c12 71255764 XBENBKUMYAUPFF-UHFFFAOYSA-N 178.194 2.583 30 40 AFEB N#Cc1ccc(F)c2sccc12 238622340 GHNSNLLGHMWGNY-UHFFFAOYSA-N 177.203 2.912 30 40 AFEB CCN=Cc1c(O)ccc2ccccc12 2049243829 HPTRMLDYMAIMCF-UHFFFAOYSA-N 199.253 2.984 30 40 AFEB C=C(C)/C=C/[S@@](=O)c1ccccc1 12417570 KPAFHARRCDLGAI-XEHSLEBBSA-N 192.283 2.884 30 40 AFEB C[C@H]1CC(C)(C)C[C@@]2(CO2)C1 39246262 FPUDJNJHHKQAQZ-WCBMZHEXSA-N 154.253 2.602 30 40 AFEB CCCc1ccc(C(C)=NO)cc1 252369998 MXHLSFASFWJLBF-UHFFFAOYSA-N 177.247 2.837 30 40 AFEB O/N=C1/CC[C@@H]2CCCC[C@@H]2C1 5566923 FWHMNAVULOVKOS-KECLLJLKSA-N 167.252 2.807 30 40 AFEB C=C(C)C[C@H](O)CCCCC 5783386 BEJVHQKILDZJPX-SNVBAGLBSA-N 156.269 2.894 30 40 AFEB N#Cc1ccc2[nH]c3c(c2c1)CCC3 85210734 AXPULGTWTQAENA-UHFFFAOYSA-N 182.226 2.528 30 40 AFEB C=CCC(=O)c1ccc(F)cc1 38301550 PXMFXMMTOGHPDF-UHFFFAOYSA-N 164.179 2.585 30 40 AFEB in-vitro C=C(Br)[C@H](C)CC 307392323 YELMJVXFEYGDJF-RXMQYKEDSA-N 163.058 2.941 30 40 AFEB CC(C)(C)Sc1ccc(C#N)cn1 19870136 DRFBXSPWXKIADQ-UHFFFAOYSA-N 192.287 2.844 30 40 AFEB in-vitro CCCCCCCN1CCCC1=O 32098782 OKYCNPJFMLCRMY-UHFFFAOYSA-N 183.295 2.579 30 40 AFEB CCOc1c(C)cc(C)cc1C#N 36199442 RLUICIXDBKQGJW-UHFFFAOYSA-N 175.231 2.574 30 40 AFEB C[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C=O)C2 225617556 HGRCOULILYZONE-KKZNHRDASA-N 166.264 2.648 30 40 AFEB C=C(C)[C@H](CC=C(C)C)OC(C)=O 15119948 CWASXXALUNZFAM-NSHDSACASA-N 182.263 2.851 30 40 AFEB Cc1ccc(CCCC=O)cc1 19728719 DSKGIDONRSBPCN-UHFFFAOYSA-N 162.232 2.517 30 40 AFEB Cc1ccc(CCS)cc1C 58518151 OBGKSNKRMZXRCT-UHFFFAOYSA-N 166.289 2.776 30 40 AFEB N#Cc1cccc2cc(F)ccc12 71256713 FSKVXOJSOLRCMH-UHFFFAOYSA-N 171.174 2.851 30 40 AFEB CC1(C)[C@@]2(CC#N)CC[C@@]1(C)C(=O)C2 103611321 JAHSGGPUSOPLAQ-NWDGAFQWSA-N 191.274 2.686 30 40 AFEB CCn1cc(C(C)(C)C)cc1C#N 78404883 KDQUMRIGRPBCSD-UHFFFAOYSA-N 176.263 2.677 30 40 AFEB Cc1ccc(C(=O)/C=C/O)cc1C 102915478 OUBYBSHFHGEFIH-AATRIKPKSA-N 176.215 2.558 30 40 AFEB C=CCO[C@@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@@H]12 4582295 CJBBUKCSNYALMD-UJPOAAIJSA-N 190.286 2.790 30 40 AFEB CCCCn1cc(CC)cc1C#N 78405006 FPVKZIZURPZSSR-UHFFFAOYSA-N 176.263 2.722 30 40 AFEB O=CCC1CCCCCC1 84329067 KGUSYCRGABWRNU-UHFFFAOYSA-N 140.226 2.546 30 40 AFEB in-vitro CCOc1ccccc1C1(C#N)CC1 238305457 KMLNKDZEWOXJER-UHFFFAOYSA-N 187.242 2.640 30 40 AFEB C=C[C@H]1CC[C@H](C=C)[C@H](C)O1 4582689 MZKLBPGOWLRPRG-GUBZILKMSA-N 152.237 2.542 30 40 AFEB C[C@@]12CCCC[C@@H]1CC(=O)/C(=C/O)C2 17019939 AHRBORAAIDVCIR-QMTFQVMMSA-N 194.274 2.988 30 40 AFEB CC(C)c1ccc([C@@H]2CO2)cc1 19385900 NCRWHLBHMFVSFC-NSHDSACASA-N 162.232 2.881 30 40 AFEB in-vitro CCO[C@H](C#N)c1ccc(C)cc1 72301829 FZBNYJJMJBXXCK-LLVKDONJSA-N 175.231 2.596 30 40 AFEB in-vitro C(=N/C1CC1)\c1ccc2cc[nH]c2c1 78575627 ZNZGCIAHSXIOLA-RIYZIHGNSA-N 184.242 2.749 30 40 AFEB CCCC#Cc1ccc(N(C)C)cc1 95633006 KPCDUWOIAZTZSP-UHFFFAOYSA-N 187.286 2.904 30 40 AFEB N#C[C@]12[C@H]3C=C[C@H]1[C@H]2c1ccccc13 104285731 NZGKIFRHOVPPLK-RVMXOQNASA-N 179.222 2.577 30 40 AFEB CCCCCCCCCC(=O)NO 8237849 QZXOLBPUAUOQFB-UHFFFAOYSA-N 187.283 2.633 30 40 AFEB in-man C[C@@H](CC#N)C(=O)c1cccc(F)c1 48259021 WJPWNPFLUIHBNK-QMMMGPOBSA-N 191.205 2.558 30 40 AFEB in-vitro C(=N/Nc1ccccc1)\c1ccccn1 5279218 ZVOIMYHOERDLNX-GXDHUFHOSA-N 197.241 2.528 30 40 AFEB Fc1ccc(C#CC2CC2)cc1 95632485 UTNRSKWSSWWDAR-UHFFFAOYSA-N 160.191 2.587 30 40 AFEB Cc1cccc(C2(C#N)CC2)c1C 238546272 XXQAKAPHENOYGG-UHFFFAOYSA-N 171.243 2.859 30 40 AFEB O=C(C1=CC=CC1)c1ccccc1 2046031 RBCCTANMTRBHDT-UHFFFAOYSA-N 170.211 2.756 30 40 AFEB C=C1C(=O)[C@]2(C)CC[C@H]1C2(C)C 4266291 XWHIOJOWXZILNH-KCJUWKMLSA-N 164.248 2.568 30 40 AFEB Cc1nn([C@@H](C)CC#N)c(C)c1Cl 12395749 WBXFTHQHGTWECS-LURJTMIESA-N 197.669 2.628 30 40 AFEB Cc1ccc(C(=O)CCC#N)cc1C 24863512 ABRWCSKBXMGLHG-UHFFFAOYSA-N 187.242 2.790 30 40 AFEB C=C(C)Cc1cccc(OC)c1 60301201 JSAQZCKBQPZGGN-UHFFFAOYSA-N 162.232 2.814 30 40 AFEB CC1(C)C[C@@]2(C)C[C@@H]1C/C2=N/O 102954987 IDTJZQDNQDVVPG-BUTJVDRMSA-N 167.252 2.663 30 40 AFEB CCC(=O)[C@@H](C#N)c1ccc(C)cc1 49806166 TWIWIGZGQSDOOO-NSHDSACASA-N 187.242 2.581 30 40 AFEB CC[C@H](C#N)[C@@H]1C=CCCC1 5080617 SSGJUMZBGPZEFP-NXEZZACHSA-N 149.237 2.892 30 40 AFEB CC[C@H](C)/N=C(\C)N[C@@H](C)CC 203550840 YQRPYRGJGSCPEW-IUCAKERBSA-N 170.300 2.591 30 40 AFEB Cc1cc2cc(C#N)ccc2o1 34120124 PBLGVAGVKWFRJJ-UHFFFAOYSA-N 157.172 2.613 30 40 AFEB Cc1nc(Cl)c(C#N)cc1Cl 75577450 WNNMMPADSQWJTO-UHFFFAOYSA-N 187.029 2.569 30 40 AFEB CC1(C)[C@H]2CC[C@@]1(C)C(=NO)C2 255004114 OVFDEGGJFJECAT-XVKPBYJWSA-N 167.252 2.663 30 40 AFEB N#Cc1cc2cc(F)ccc2s1 40566692 WPAXTSMSKDUDBL-UHFFFAOYSA-N 177.203 2.912 30 40 AFEB C=C(C)C(=O)c1cc(F)ccc1OC 71506662 GABUPWJBCOMRKJ-UHFFFAOYSA-N 194.205 2.593 30 40 AFEB CCCc1ccc(CC#N)cc1 44368210 FMNKBHRIVOFECV-UHFFFAOYSA-N 159.232 2.705 30 40 AFEB O=C1C=C[C@@H]2C=C[C@@H]1c1ccccc12 101036834 DXIYOZAZYMZGGZ-JOYOIKCWSA-N 182.222 2.563 30 40 AFEB Cc1ccc(SCC#N)cc1C 6566694 MCDLQBDMYGQVAW-UHFFFAOYSA-N 177.272 2.919 30 40 AFEB N#Cc1cncc(-c2ccccc2)c1 13281488 CTVJVGOUKSPYST-UHFFFAOYSA-N 180.210 2.620 30 40 AFEB in-vitro C#CC[C@@](C)(O)c1ccc(Cl)cc1 34455292 QZVDGMCFHKNWNV-LLVKDONJSA-N 194.661 2.571 30 40 AFEB CC(C)(C)/N=C/C#C[Si](C)(C)C 195798111 WIDIIOWBVYHKRT-DHZHZOJOSA-N 181.355 2.737 30 40 AFEB CCCOc1ccc(C#N)c(F)c1F 44564111 GFPDFECBLJOVLW-UHFFFAOYSA-N 197.184 2.625 30 40 AFEB N#CC1(c2cccc(F)c2F)CCC1 75933875 YFVBOGMNNVYUCK-UHFFFAOYSA-N 193.196 2.910 30 40 AFEB Cc1ccc(-n2cccc2C#N)c(C)c1 223723513 LOXAUSOCROSBEM-UHFFFAOYSA-N 196.253 2.966 30 40 AFEB C=C(C)[C@@H]1CC=C(C)C(=NO)C1 245239494 JOAADLZWSUDMHZ-SECBINFHSA-N 165.236 2.749 30 40 AFEB N#CCC1=CCCc2ccccc21 4285352 MUZZFWWKQIYSPV-UHFFFAOYSA-N 169.227 2.930 30 40 AFEB CC(C)c1ncc2c(c1C#N)CCC2 2088617632 JCPZDAQYGJQXIZ-UHFFFAOYSA-N 186.258 2.565 30 40 AFEB CCC(=O)[C@@H](C#N)c1ccccc1C 36930508 YWPPJDXXWSXEJS-NSHDSACASA-N 187.242 2.581 30 40 AFEB CC1=CC[C@@H]2C[C@H](C1=O)C2(C)C 45028097 KRNKACQVQHVZAH-RKDXNWHRSA-N 164.248 2.568 30 40 AFEB N#Cc1ccc(S)c(Cl)c1 62790336 GQKVKWCEOWGZLU-UHFFFAOYSA-N 169.636 2.500 30 40 AFEB CCCCCCCC[S@](C)=O 100168406 PVVATGNFHKTPTA-LLVKDONJSA-N 176.325 2.725 30 40 AFEB FC(F)(F)c1ccc([C@H]2CO2)cc1 19518146 KGAKWTQCQUVXEF-MRVPVSSYSA-N 188.148 2.777 30 40 AFEB in-vitro [N-]=[N+]=Nc1ccc(F)cc1F 34974893 YMCOFIHJJULAOJ-UHFFFAOYSA-N 155.107 2.907 30 40 AFEB in-vitro C=C[C@@]1(OC)C[C@@H]2C=C[C@H]3C=C[C@H]1[C@@H]32 45070803 BKQBARZJSFPMTA-PJSNJIKXSA-N 188.270 2.566 30 40 AFEB O/N=C/C(Cl)=C/c1ccccc1 159915 PJQVZKMPNJAPOM-STGKXFFCSA-N 181.622 2.726 30 40 AFEB N#CCC(=O)c1ccc(F)c(Cl)c1 2579784 FGUGPOXBIHLBOM-UHFFFAOYSA-N 197.596 2.575 30 40 AFEB CC(C)c1ccc(/C=N\N(C)C)cc1 17173251 DXARTPKFMSNXNN-LCYFTJDESA-N 190.290 2.706 30 40 AFEB N#CCCc1ccc(Cl)cc1F 104516803 LZDHSZRAELHBEV-UHFFFAOYSA-N 183.613 2.935 30 40 AFEB C=CCCc1ccc(O)cc1 34440987 IAZKGRRJAULWNS-UHFFFAOYSA-N 148.205 2.511 30 40 AFEB CC(=O)[C@@H](C#N)c1ccccc1Cl 44479721 LDPBVMZXVUMUME-SECBINFHSA-N 193.633 2.536 30 40 AFEB in-vitro O/N=C1\CC[C@@H]2CCCC[C@@H]2C1 104152279 FWHMNAVULOVKOS-LLSMPOEESA-N 167.252 2.807 30 40 AFEB CCc1cccc(C)c1CC#N 199553211 KNSGYLVYRZTSMQ-UHFFFAOYSA-N 159.232 2.624 30 40 AFEB CC(C)c1ccc(OC[C@H]2CO2)cc1 5727520 ZKNANXNFSTVHLT-LBPRGKRZSA-N 192.258 2.588 30 40 AFEB C(=N/Nc1ccccc1)\c1ccncc1 16488183 FEGGASIYSAGORL-GXDHUFHOSA-N 197.241 2.528 30 40 AFEB C/C(Cc1cccc(Cl)c1)=N\O 100090853 REEKQPIENAUPMD-YRNVUSSQSA-N 183.638 2.733 30 40 AFEB CC[C@]1(C)O[C@]1(OC)c1ccccc1 1655965 XLTHKFYJDGVMQG-NWDGAFQWSA-N 192.258 2.685 30 40 AFEB C=C(C)[C@H]1CC=C(C)[C@@](C)(O)C1 3032950 HEQAZIVVKGWMEA-QWRGUYRKSA-N 166.264 2.670 30 40 AFEB CCCCOc1cccc(C#N)c1 11797725 RVQHGZIQYNXAPL-UHFFFAOYSA-N 175.231 2.737 30 40 AFEB N#C[C@H](c1ccccc1)C1CC1 19728940 QSPUOGZKFWRGRU-LLVKDONJSA-N 157.216 2.704 30 40 AFEB in-vitro CC(C)c1nc(CS)cs1 31890188 LIGNJJDWJRMWSC-UHFFFAOYSA-N 173.306 2.696 30 40 AFEB C=CCCC(=O)c1ccc(C#N)cc1 36372636 LSIORUHQNSYRTG-UHFFFAOYSA-N 185.226 2.707 30 40 AFEB N#CC1(c2ccc(F)c(F)c2)CC1 84445219 BUYXKEPFKQYIEW-UHFFFAOYSA-N 179.169 2.520 30 40 AFEB O/N=C\c1cccc(Cl)c1Cl 100003938 UDEADLUKAYYZNF-WMZJFQQLSA-N 190.029 2.802 30 40 AFEB CC(C)Cc1ccc(C#N)cc1 41167533 WGSUCWKLLNAUDM-UHFFFAOYSA-N 159.232 2.757 30 40 AFEB C=C1[C@@H](O)[C@H]2CC[C@@H]1c1ccccc12 45027975 MNZJXKJBOYUCQG-TVYUQYBPSA-N 186.254 2.578 30 40 AFEB CC1(C)CCC(C#N)CC1 70654514 UBFPZDQIUHSLBE-UHFFFAOYSA-N 137.226 2.726 30 40 AFEB C=C(C)[C@@H]1CC[C@H](C)[C@@](C)(O)C1 103212079 WRYYGLCFICXHTD-AXFHLTTASA-N 168.280 2.750 30 40 AFEB C1=C[C@@]23CCCC[C@]12C[C@@H]1O[C@@H]1C3 104282244 GMNZGFNCUBDSHB-WRWGMCAJSA-N 176.259 2.664 30 40 AFEB O=C[C@H]1CCCc2cc(Cl)ccc21 108373968 DFCXJYJCPFUTKB-SECBINFHSA-N 194.661 2.959 30 40 AFEB C=CCc1cc([N+](=O)[O-])ccc1C 165241205 KCADTLDDBGEMON-UHFFFAOYSA-N 177.203 2.632 30 40 AFEB CCCCCCCNC(=O)OCC 1677120 ZXFWHPDMRCJQHY-UHFFFAOYSA-N 187.283 2.703 30 40 AFEB CCC(=O)/C=C/c1ccccc1OC 1742018 DRRQAXLAEYAHHB-CMDGGOBGSA-N 190.242 2.688 30 40 AFEB N#CCCCCCCCC#N 1769355 QXOYPGTWWXJFDI-UHFFFAOYSA-N 150.225 2.764 30 40 AFEB C[C@@H](C#N)c1ccc(Cl)cc1 6020011 GIZHRKQXPROIGC-ZETCQYMHSA-N 165.623 2.967 30 40 AFEB Cc1ccc(C#N)c(-n2cccc2)c1 95919689 NKSQWUNDIFRDPG-UHFFFAOYSA-N 182.226 2.657 30 40 AFEB C=C[C@@H](C)CC(=O)CC(C)C 5360024 VUSBHGLIAQXBSW-SECBINFHSA-N 154.253 2.814 30 40 AFEB in-vitro CC(C)C1=CC[C@H](C=O)CC1 34602223 MGJVBPPEWVKZTN-VIFPVBQESA-N 152.237 2.568 30 40 AFEB [N-]=[N+]=Nc1ccnc2[nH]ccc12 71864080 PMTHGQGZNWHPDP-UHFFFAOYSA-N 159.152 2.505 30 40 AFEB in-vitro C=CCCCCCC(C)=O 2037477 OIFXLYCBBBXCIB-UHFFFAOYSA-N 140.226 2.712 30 40 AFEB endogenous,in-man CC(=O)/C=C\c1ccc(Cl)cc1 4900752 UUKRKWJGNHNTRG-IHWYPQMZSA-N 180.634 2.942 30 40 AFEB C=CCN(CC=C)Cc1ccccc1 5283053 LAVWIZQBXPOEEM-UHFFFAOYSA-N 187.286 2.861 30 40 AFEB C/C=C/C(=O)c1cc(F)ccc1F 232561277 BFZPIXPMYNMBEY-NSCUHMNNSA-N 182.169 2.724 30 40 AFEB CC(/C=C\c1ccccc1)=NO 254624109 OGVPVEBIPIJKEJ-GYPFFMPGSA-N 161.204 2.550 30 40 AFEB CC(C)(C)c1ccc(/C=N\O)cc1 12504641 WVWXUAUBKHCCSV-WQLSENKSSA-N 177.247 2.792 30 40 AFEB CC1(C)[C@H]2CC[C@]1(C)/C(=N\O)C2 100631692 OVFDEGGJFJECAT-BUTJVDRMSA-N 167.252 2.663 30 40 AFEB Cc1c(C#N)cccc1C1CC1 1250035035 UPRGBADPAFXNLE-UHFFFAOYSA-N 157.216 2.744 30 40 AFEB C=CCCc1cccc(F)c1 71795128 UMKWOKGXBVXLTN-UHFFFAOYSA-N 150.196 2.944 30 40 AFEB O=C1C=C[C@@H]2C=C[C@H]1c1ccccc12 39253966 DXIYOZAZYMZGGZ-CABZTGNLSA-N 182.222 2.563 30 40 AFEB Cc1cccc(C(=O)C[C@H](C)C#N)c1 43368300 VRTIFVRWGXKVKB-JTQLQIEISA-N 187.242 2.728 30 40 AFEB in-vitro Cc1cc(CC#N)c(Cl)cc1F 44369103 RANJXMJWKZHZLE-UHFFFAOYSA-N 183.613 2.854 30 40 AFEB CCN(CCC#N)C1CCCCC1 19519210 MCPIGQQNAJMBQI-UHFFFAOYSA-N 180.295 2.555 30 40 AFEB N#CCC(=O)c1cc(F)ccc1Cl 16159897 JOERVLKBXVTRHK-UHFFFAOYSA-N 197.596 2.575 30 40 AFEB in-vitro C[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C=O)C2 225617616 HGRCOULILYZONE-YWVKMMECSA-N 166.264 2.648 30 40 AFEB C=CCn1c(C#N)ccc1CCCC 226026924 CZWUCJCGRBWOIH-UHFFFAOYSA-N 188.274 2.888 30 40 AFEB CCCCCCCOC(=O)CC 2038772 BGYICJVBGZQOCY-UHFFFAOYSA-N 172.268 2.910 30 40 AFEB C=CCOCc1ccc(S)cc1F 95738843 MBGZEDRMKQXYPP-UHFFFAOYSA-N 198.262 2.817 30 40 AFEB C=C(C)[C@@H](C)CCC 2389871 LVLXQRZPKUFJJQ-QMMMGPOBSA-N 112.216 2.999 30 40 AFEB CC(C)=CC(=O)SC(C)C 5761027 IZVXTRDVESJRTA-UHFFFAOYSA-N 158.266 2.621 30 40 AFEB endogenous,in-man N#Cc1cc(C#N)c2ccccc2c1 34538950 CMDWPFFYPYYSEO-UHFFFAOYSA-N 178.194 2.583 30 40 AFEB C=C(Cl)Cc1ccc2c(c1)OCO2 43209584 XEKHSVHSUKVDJH-UHFFFAOYSA-N 196.633 2.710 30 40 AFEB C=C1CCc2ccccc21 82762104 NCSZRNMVUILZEC-UHFFFAOYSA-N 130.190 2.646 30 40 AFEB in-vitro COc1ccc(Cl)cc1CS 36867465 KPNKSENUKPATQH-UHFFFAOYSA-N 188.679 2.778 30 40 AFEB C/C(=N\N(C)C)c1ccc(Cl)cc1 5124541 BLJBSKGNLZKWHG-XYOKQWHBSA-N 196.681 2.626 30 40 AFEB CCC/C(=N\O)c1ccc(C)cc1O 16611446 LICXKQAKVVQFLB-ZRDIBKRKSA-N 193.246 2.679 30 40 AFEB CC(C)=CCC[C@H](C)CCOCC=O 1677792 LMETVDMCIJNNKH-LBPRGKRZSA-N 198.306 2.975 30 40 AFEB endogenous,in-man C/C(=N\C(C)C)c1ccccc1 43463490 AOXHWCPOATWTDN-ZRDIBKRKSA-N 161.248 2.904 30 40 AFEB CCCC/N=C\c1ccccc1O 104114072 GLBOKVQFOAWGML-XFXZXTDPSA-N 177.247 2.611 30 40 AFEB CC(=O)/C(C)=C/c1ccccc1 5045900 BQJFBHBDOAIIGS-CMDGGOBGSA-N 160.216 2.679 30 40 AFEB COc1cc(C)c(Cl)c(C)c1C#N 36199659 UOZHLXIZXQOLQP-UHFFFAOYSA-N 195.649 2.837 30 40 AFEB C=C[C@@H](C)C/C=C\C 83333242 QIWJMWAOAINRPL-RZAAKKIOSA-N 110.200 2.775 30 40 AFEB C/C(=N/O)[C@H]1C[C@@H]1c1ccc(C)cc1 575423682 QNNCZMJDLOXNPI-QJHSLEFKSA-N 189.258 2.949 30 40 AFEB Cc1ccc2[nH]c(C)c(C#N)c2c1 19724767 YHONUHLHTVNSLI-UHFFFAOYSA-N 170.215 2.656 30 40 AFEB C=C(C)Cc1ccc(C(=O)OCC)o1 43209558 KGCJYFQAJQEALQ-UHFFFAOYSA-N 194.230 2.575 30 40 AFEB C=C(C)C(=O)OCC(CC)CC 1608918 CHNGPLVDGWOPMD-UHFFFAOYSA-N 170.252 2.542 30 40 AFEB O/N=C\c1ccc(Cl)c(Cl)c1 4701156 ROBIUDOANJUDHD-WMZJFQQLSA-N 190.029 2.802 30 40 AFEB in-vitro CCCCCOC1=C(C)CCC1=O 5820702 YZNBCHMWGPMYIS-UHFFFAOYSA-N 182.263 2.830 30 40 AFEB FC1(F)CCC(CS)CC1 757161362 YOGLKINOZKCUTL-UHFFFAOYSA-N 166.236 2.742 30 40 AFEB CC(C)Cc1ccc(CC#N)cc1 2169734 INYXZKUEDMCFSU-UHFFFAOYSA-N 173.259 2.951 30 40 AFEB O/N=C1/CCCC[C@H]1c1ccccn1 13115864 GVMAYKQRHPICEB-ZWVWWYOOSA-N 190.246 2.569 30 40 AFEB [O-][N+](=Cc1ccccc1)c1ccccc1 16102086 ZEAUJQWDPKRESH-UHFFFAOYSA-N 197.237 2.948 30 40 AFEB N#Cc1cc(F)ccc1C(F)F 238699708 FOQJQOXJOLVNJT-UHFFFAOYSA-N 171.121 2.635 30 40 AFEB CC(=O)/C=C\c1ccc2ccccc2n1 5807893 ZFAXBDTVRSPYNB-VURMDHGXSA-N 197.237 2.837 30 40 AFEB Cc1ccc(/N=N/C(C#N)C#N)c(C)c1 17286697 NMPKODKUXQPSNX-CCEZHUSRSA-N 198.229 2.803 30 40 AFEB N#C[C@H]1CCc2cc(Cl)ccc21 34385333 ISXKBERZGFQBTM-MRVPVSSYSA-N 177.634 2.893 30 40 AFEB in-vitro CCCCC1(C=O)CC(C)C1 96509239 LUVHRTPAOLMNMH-UHFFFAOYSA-N 154.253 2.792 30 40 AFEB C=C(Cl)Cc1cccc(C(=O)O)c1 2579560 MBLVWHPSIOORAS-UHFFFAOYSA-N 196.633 2.680 30 40 AFEB O=NC(F)(C(F)(F)F)C(F)(F)F 4348151 WOJKTSOYJLOODF-UHFFFAOYSA-N 199.025 2.543 30 40 AFEB C=CC[C@@H](O)c1ccc(C)c(F)c1 15441099 VKRVXWMJSBTSNR-LLVKDONJSA-N 180.222 2.744 30 40 AFEB C[C@H](C=O)c1cccc(Cl)c1 78946163 CAJSAEGDLKRNIB-SSDOTTSWSA-N 168.623 2.642 30 40 AFEB Cn1c(Cl)c(C#N)c2ccccc21 4051483 MINNYTUWMWHWDQ-UHFFFAOYSA-N 190.633 2.703 30 40 AFEB CC1=C/C(=N/Cl)C=C/C1=N\Cl 18099693 KLPNKFWJFUJVNH-JMQWPVDRSA-N 189.045 2.692 30 40 AFEB C=C[C@H](C)CC(=O)CC(C)C 5360001 VUSBHGLIAQXBSW-VIFPVBQESA-N 154.253 2.814 30 40 AFEB in-vitro COc1ccsc1C(=O)C=C(C)C 34616399 IKUBDDWJJMWWCI-UHFFFAOYSA-N 196.271 2.906 30 40 AFEB C#CC[C@@](C)(O)c1ccccc1Cl 63076730 NOXGMHSYADYHEJ-LLVKDONJSA-N 194.661 2.571 30 40 AFEB Cc1ccc2c(c1)/C(=N\O)CCC2 100285698 NRXXCKJRKNRTSY-QXMHVHEDSA-N 175.231 2.510 30 40 AFEB C#Cc1ccc(C2(C)CC2)cc1 238241307 SAGKZLGLYODNOA-UHFFFAOYSA-N 156.228 2.719 30 40 AFEB C=C(C)[C@@H]1CC=C(C=NO)CC1 263611421 XCOJIVIDDFTHGB-SNVBAGLBSA-N 165.236 2.749 30 40 AFEB C=C1[C@@H](C)CCC[C@H]1C 2528252 UTQSTOKTRPNZHE-OCAPTIKFSA-N 124.227 2.999 30 40 AFEB c1ccc2cc3c(cc2c1)C[C@@H]1O[C@H]1C3 3107578 VYFQNEPGUNYZJV-KBPBESRZSA-N 196.249 2.706 30 40 AFEB C=CC[C@H](O)/C=C/c1ccccc1 21990502 YQIKOSMMGKCOFA-VMPCVLLUSA-N 174.243 2.637 30 40 AFEB C#Cc1ccnc2c(Cl)cccc12 685937687 OCZSZEOOBFOODO-UHFFFAOYSA-N 187.629 2.870 30 40 AFEB O=C1CCCC=C1c1ccccc1 967225 QBKAQTWEICLWHV-UHFFFAOYSA-N 172.227 2.823 30 40 AFEB CC1=Cc2cc(C)cc(C)c2C1=O 1584137 HQAYQAFOWYGNGD-UHFFFAOYSA-N 172.227 2.903 30 40 AFEB O=CCCc1cc(F)cc(Cl)c1 43214486 ZBUKICCRIMBVQV-UHFFFAOYSA-N 186.613 2.611 30 40 AFEB C[C@@H](C=O)c1ccccc1Cl 78946179 VROMJSDIQMATBP-ZETCQYMHSA-N 168.623 2.642 30 40 AFEB C=CC[C@@H](C)/C=C/C 83333161 ITKKJSFRRSLPHX-WVXIBAHESA-N 110.200 2.775 30 40 AFEB C/C(=N/O)c1ccc2c(c1)CCCC2 100059131 YHTRKKWEUHAGME-LCYFTJDESA-N 189.258 2.764 30 40 AFEB CCC/C=N\CCCC 100316160 GMYLJUMIAPOWOO-CLFYSBASSA-N 127.231 2.657 30 40 AFEB CC[C@@H](C)C(=O)c1ccccc1C#N 306775109 WJYAKVRAONSOKU-SECBINFHSA-N 187.242 2.787 30 40 AFEB CC(C)C(=O)c1cccc(F)c1C#N 307668130 PSBAOCTXJVEXOT-UHFFFAOYSA-N 191.205 2.536 30 40 AFEB C[C@]12CCCC[C@@H]1CC(=O)/C(=C/O)C2 17019941 AHRBORAAIDVCIR-VCXMCINHSA-N 194.274 2.988 30 40 AFEB C[C@@](F)(C#N)C1CCCCC1 95611805 YWUADQQHXGJQMF-SECBINFHSA-N 155.216 2.818 30 40 AFEB COc1ccc(C(=O)/C=C/Cl)cc1 2018671 NTFFVFPCZOKKOT-VOTSOKGWSA-N 196.633 2.630 30 40 AFEB CC1=CC(=O)C[C@@H](C(C)C)C1 5497529 XHJJEWBMBSQVCJ-VIFPVBQESA-N 152.237 2.568 30 40 AFEB in-vitro N#CC[C@H](C#N)c1cccc(Cl)c1 41205127 XDJLHDHRTWUIQT-SECBINFHSA-N 190.633 2.861 30 40 AFEB C#Cc1ccc2c(c1)C(=O)CCC2(C)C 60284061 FSENXSHCDBCKEZ-UHFFFAOYSA-N 198.265 2.922 30 40 AFEB in-vitro C=CCc1cc(C)cc(C)c1N 199746686 AWXIDODOHMKKNO-UHFFFAOYSA-N 161.248 2.614 30 40 AFEB CC(=N/O)/C(C)=C/c1ccccc1 8614372 RPCAQDVUXPFSNA-ZLNDROGTSA-N 175.231 2.940 30 40 AFEB in-vivo C#C[C@H](O)c1ccc(C(C)(C)C)cc1 39398098 CDKPCBWQFWORLM-LBPRGKRZSA-N 188.270 2.651 30 40 AFEB C#Cc1cccc(C(F)F)c1 71790151 XQCMUGIHRJRSKA-UHFFFAOYSA-N 152.143 2.606 30 40 AFEB C=CCc1cc(C)ccc1F 96373575 LRYSEDVEXJQPLX-UHFFFAOYSA-N 150.196 2.863 30 40 AFEB CCOc1cc(C)cc(C)c1C#N 96526159 AAVYHUQDSXYPRM-UHFFFAOYSA-N 175.231 2.574 30 40 AFEB C=C1[C@H]2C[C@@]2(C(C)C)C[C@H]1OC(C)=O 5761293 PBWRFXQNNGSAQG-UTUOFQBUSA-N 194.274 2.540 30 40 AFEB biogenic O=C(C1=CCCC1)c1ccccc1 50325073 QPSWNEGDKNKWFL-UHFFFAOYSA-N 172.227 2.980 30 40 AFEB Oc1ccccc1/C=N\c1cccnc1 101538723 RJMOGSGZQSAJDH-ZSOIEALJSA-N 198.225 2.538 30 40 AFEB O=C(/C=C/c1ccco1)c1ccccn1 5705234 XYESCZMPXGBLQS-VOTSOKGWSA-N 199.209 2.571 30 40 AFEB COc1c(C#N)cc(C)c(C)c1Cl 57340047 UGZKNIOLOUDWHC-UHFFFAOYSA-N 195.649 2.837 30 40 AFEB C=CCc1cc(F)ccc1C 71795232 NBMUXIWRUOSJLE-UHFFFAOYSA-N 150.196 2.863 30 40 AFEB Cc1c(C)c(C)c2c(c1C)C/C2=N\O 104073442 NWACZYDHOBNPSN-ACCUITESSA-N 189.258 2.655 30 40 AFEB CC(C)c1ccc([C@H]2CO2)cc1 19385902 NCRWHLBHMFVSFC-LLVKDONJSA-N 162.232 2.881 30 40 AFEB in-vitro CCC[C@H]1CC(=O)C=C(C)C1 3881404 URQMEZRQHLCJKR-SECBINFHSA-N 152.237 2.712 30 40 AFEB endogenous,in-man Cc1ccc(CS)c(C)c1 39147504 JHPCOZJGZURWKB-UHFFFAOYSA-N 152.262 2.733 30 40 AFEB C#Cc1cc(C)nc2c(OC)cccc12 685937458 VJLZHTHSBDJGGJ-UHFFFAOYSA-N 197.237 2.533 30 40 AFEB C#Cc1cccc(C(C)(C)C)c1 66319018 ZIYVJICPWLXLIQ-UHFFFAOYSA-N 158.244 2.965 30 40 AFEB C=C(C)C(=O)c1cc(C)ccc1OC 71500640 YLRDISJMZCNOEO-UHFFFAOYSA-N 190.242 2.762 30 40 AFEB Cc1cc(CC#N)cc(C(C)(C)C#N)c1 77319912 ARDBNOAEHWGCOO-UHFFFAOYSA-N 198.269 2.862 30 40 AFEB in-vitro C/C=C/C(=O)c1cccs1 101475285 JDODNXIRTYJZDR-DUXPYHPUSA-N 152.218 2.507 30 40 AFEB CC1=C[C@H](C)[C@@H](C#N)[C@@H](C)C1 102667879 YUSPEOWVUKLLLZ-LPEHRKFASA-N 149.237 2.748 30 40 AFEB N#Cc1cccc(-c2ccccc2N)c1 1258443 KXRYHICCVXVBRN-UHFFFAOYSA-N 194.237 2.807 30 40 AFEB C=CCc1ccccc1C(=O)OCC 2574721 NKZASWGDPLVFHA-UHFFFAOYSA-N 190.242 2.592 30 40 AFEB C=C(C)CCOC(=O)c1ccccc1 32153901 BBTRQSDRTFFNSW-UHFFFAOYSA-N 190.242 2.810 30 40 AFEB CC(C)Oc1cc(Cl)ccc1C#N 62790157 FKCYFLVYSUFPMW-UHFFFAOYSA-N 195.649 2.999 30 40 AFEB C=CCCC(=O)c1ccccc1OC 70593414 WWFDRAAXNPAISU-UHFFFAOYSA-N 190.242 2.844 30 40 AFEB C/C(=N\O)c1ccc(Cl)cc1 100054953 KAXTWDXRCMICEQ-UXBLZVDNSA-N 169.611 2.538 30 40 AFEB in-vitro O/N=C\c1c(Cl)cccc1Cl 100067942 YBSXDWIAUZOFFV-WMZJFQQLSA-N 190.029 2.802 30 40 AFEB C[Si](C)(C)CCCS 195754879 HCZBMENVWKFZDJ-UHFFFAOYSA-N 148.347 2.645 30 40 AFEB O=C1C=Cc2ccc(O)c3cccc1c23 16431487 RTFXINFACWRPDI-UHFFFAOYSA-N 196.205 2.755 30 40 AFEB O=CCC(=O)c1ccc2ccccc2c1 101836340 JUNLIRUNUBSFPN-UHFFFAOYSA-N 198.221 2.612 30 40 AFEB Cc1ccc(C)c(C[C@@H](C)C=O)c1 1589918 HHNSFHNQSOZTOG-SNVBAGLBSA-N 176.259 2.681 30 40 AFEB CCCCC#CC(=O)C#CCCCC 1609741 HIMXZONSEQRTFZ-UHFFFAOYSA-N 190.286 2.943 30 40 AFEB C=CCc1ccc(C2OCCO2)s1 43209549 XJLJYVUPUNTYBO-UHFFFAOYSA-N 196.271 2.522 30 40 AFEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)OC)C2 2455576 YZYWTNCQRPSUNE-BXKDBHETSA-N 194.274 2.542 30 40 AFEB C=C(C)[C@H]1CC[C@H](C)C[C@H]1OC(C)=O 3861406 HLHIVJRLODSUCI-MVWJERBFSA-N 196.290 2.930 30 40 AFEB CCCn1cc(C(C)C)cc1C#N 78404759 UXHRUWGBWUGCON-UHFFFAOYSA-N 176.263 2.893 30 40 AFEB N#CCc1c(F)cc(Cl)cc1F 2243325 JPQBMSUBGQQICQ-UHFFFAOYSA-N 187.576 2.684 30 40 AFEB in-vitro C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)OC)C2 2455574 YZYWTNCQRPSUNE-CABZTGNLSA-N 194.274 2.542 30 40 AFEB C#CCN[C@H](C)c1ccc(Cl)cc1 19875447 AHDDVRWJMLWUQM-SECBINFHSA-N 193.677 2.624 30 40 AFEB C=CC[C@@H](C=C)NC(=O)OC(C)(C)C 39091207 XBHZTCUXADCIBI-SECBINFHSA-N 197.278 2.642 30 40 AFEB CO[C@@](C)(C#N)c1cccc(Cl)c1 217432009 XWCBNSLMVVORRO-JTQLQIEISA-N 195.649 2.725 30 40 AFEB CCc1ccc(-n2cccc2C#N)cc1 223733508 NSJROXHWIKKYID-UHFFFAOYSA-N 196.253 2.911 30 40 AFEB C=C(C)C[N+](C)(C)[C@@H]1C=CCCC1 2285957 ISPVFAWESZEJNE-GFCCVEGCSA-N 180.315 2.748 30 40 AFEB CCCCCC/C=C/CCO 85947832 MTIJDFJGPCJFKE-BQYQJAHWSA-N 156.269 2.895 30 40 AFEB endogenous,in-man C/C(=N\O)c1cc(Cl)c(C)cc1O 306803438 VUOCMVOURMNIFD-IZZDOVSWSA-N 199.637 2.552 30 40 AFEB C=CCCc1cccc(C(=O)O)c1 2579559 RIBHGSBRURDWDC-UHFFFAOYSA-N 176.215 2.503 30 40 AFEB N#CCCSc1ccc(F)cc1 3411317 GDUSAWSKPTUNPD-UHFFFAOYSA-N 181.235 2.831 30 40 AFEB Cc1cc(C)c(OC(C)C)c(C#N)c1 71463669 MAOVLNLUOQMGDR-UHFFFAOYSA-N 189.258 2.962 30 40 AFEB C=C1[C@@H](C)CCC[C@@H]1C 2545204 UTQSTOKTRPNZHE-YUMQZZPRSA-N 124.227 2.999 30 40 AFEB C=CC[C@H]1C=CC[C@@H](CC=C)[N+]1(C)C 4320776 IAZILPDUJDGUJD-QWHCGFSZSA-N 192.326 2.912 30 40 AFEB C/C=C/C(=O)c1cc(C)cc(F)c1 95916989 UJFIQWZCWLTCBD-ONEGZZNKSA-N 178.206 2.893 30 40 AFEB CC1=CC2=CC(=O)CC[C@H]2CC1 100783460 NGSXTBFUMNXJDK-SECBINFHSA-N 162.232 2.632 30 40 AFEB endogenous,in-man Cc1ccc(C)c(CCS)c1 58518145 WEZQESPYRDAGAC-UHFFFAOYSA-N 166.289 2.776 30 40 AFEB C=C[C@@H](C)c1ccccc1 81195073 CHPXLAPHLQIKCA-SECBINFHSA-N 132.206 2.976 30 40 AFEB FC(F)(F)c1cccc([C@@H]2CO2)c1 19257415 SDZLYPFMASMVQF-QMMMGPOBSA-N 188.148 2.777 30 40 AFEB in-vitro C=C1C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100366388 XWHIOJOWXZILNH-KWQFWETISA-N 164.248 2.568 30 40 AFEB CCCC/C=C1/CCCC1=O 1867705 YZKUNNFZLUCEET-TWGQIWQCSA-N 152.237 2.856 30 40 AFEB C[C@@H](S)c1ccc(F)cc1F 34957596 RYHLVILIGZROGV-RXMQYKEDSA-N 174.215 2.956 30 40 AFEB C[C@H]1CCC[C@H](C)C1S 34957602 BCLNFOCWINVHFQ-BQBZGAKWSA-N 144.283 2.741 30 40 AFEB CC#CCCCCCC 100011431 LXKRETAGISZJAD-UHFFFAOYSA-N 124.227 2.980 30 40 AFEB CC(=O)/C=C(\C)C(C)(C)C 13407792 LPARYLNSXBSISE-VOTSOKGWSA-N 140.226 2.568 30 40 AFEB N#CCCCCOc1ccc(F)cc1 42214096 RQACOMJKRSWAJY-UHFFFAOYSA-N 193.221 2.898 30 40 AFEB CC(F)(F)c1ccc(C#N)cc1 96308293 UNMRXWBCQGIBQE-UHFFFAOYSA-N 167.158 2.670 30 40 AFEB in-vitro C[C@@H](C#N)OCC(C)(C)C(F)(F)F 1083811126 ZAZGGYMTVHHYJR-LURJTMIESA-N 195.184 2.504 30 40 AFEB O/N=C/c1cc(Cl)cc(Cl)c1 111622 AVZFLLLFEIZFGB-ONNFQVAWSA-N 190.029 2.802 30 40 AFEB in-vitro C=CCn1ccc2ccccc21 5194063 HVTZRDOAWZPREA-UHFFFAOYSA-N 157.216 2.827 30 40 AFEB S[C@H]1CCc2ccccc21 26515440 UHWWKRHQAPAMPC-VIFPVBQESA-N 150.246 2.604 30 40 AFEB in-vitro N#Cc1ccc2c(c1)[C@H]1C=C[C@@H]2C1 6093967 JYHOGTDMPYFPGQ-ZJUUUORDSA-N 167.211 2.699 30 40 AFEB C=CCNCC[C@@H](C)c1ccccc1 43532505 QCHJBYBJXKOSQF-GFCCVEGCSA-N 189.302 2.956 30 40 AFEB CCC(=O)/C=C\c1ccccc1 12417061 LVGUHATVVHIJET-HJWRWDBZSA-N 160.216 2.679 30 40 AFEB C/C(=N\C(C)(C)C)N1CCCCC1 17122836 AJESXMULDQPRCW-ZRDIBKRKSA-N 182.311 2.689 30 40 AFEB C=C(C)[C@H]1CC=C(C=NO)CC1 263611420 XCOJIVIDDFTHGB-JTQLQIEISA-N 165.236 2.749 30 40 AFEB C[C@H](OCCC#N)c1ccccc1 19430380 QYJCIHIXJNJCAT-JTQLQIEISA-N 175.231 2.678 30 40 AFEB C=CCCC(=O)c1cccc(F)c1 34519097 YUDMTWJZDGNVDZ-UHFFFAOYSA-N 178.206 2.975 30 40 AFEB [N-]=[N+]=Nc1ccc(F)c(F)c1 36928131 KWGGBXMOCDSLFD-UHFFFAOYSA-N 155.107 2.907 30 40 AFEB in-vitro C=C(C)CN[C@@H]1CCCC[C@H]1C 41582422 HDWITHZTHXETEU-GHMZBOCLSA-N 167.296 2.731 30 40 AFEB CCCC[C@H](C#N)c1ccccn1 1682425 HDRCYRSDFJQMGS-SNVBAGLBSA-N 174.247 2.879 30 40 AFEB CCCCC#CCN(CC)CC 2022361 OMWGPHFXSKPENS-UHFFFAOYSA-N 167.296 2.522 30 40 AFEB CC(=C/c1ccccc1)/C(C)=N/O 5411923 RPCAQDVUXPFSNA-LVQHWDRTSA-N 175.231 2.940 30 40 AFEB in-vivo CCc1cccc2c(CC#N)c[nH]c12 35635646 ISFLKAMEECHDAV-UHFFFAOYSA-N 184.242 2.796 30 40 AFEB in-vitro N#CCCCCOc1ccccc1F 42214085 OWPQAGIXBROJLB-UHFFFAOYSA-N 193.221 2.898 30 40 AFEB O/N=C\c1cccc2ccccc12 100468421 FCTGROAUXINHMH-WQLSENKSSA-N 171.199 2.648 30 40 AFEB N#CC1(c2cc(Cl)ccn2)CCC1 261279134 SYODYVVYLPEYAA-UHFFFAOYSA-N 192.649 2.680 30 40 AFEB CCCCCCCC(=O)N1CCCC1 1690172 KXCCVGMZOHLZIW-UHFFFAOYSA-N 197.322 2.969 30 40 AFEB O=CCc1cccc2ccccc12 39248410 CCHAJZURXPPHJU-UHFFFAOYSA-N 170.211 2.581 30 40 AFEB CC1(C)[C@@H]2C=C/C(=N\O)[C@]1(C)CC2 100363397 VVLVKIUAFXAMBW-QCUSBOKQSA-N 179.263 2.829 30 40 AFEB C=C[C@@]1(O)C[C@H](C(C)C)CC[C@@H]1C 3846045 IOMIBDMBFPJMKN-QJPTWQEYSA-N 182.307 2.996 30 40 AFEB Cc1cccc(C(C)C)c1C#N 34593363 BNZIOEMEINSGNF-UHFFFAOYSA-N 159.232 2.990 30 40 AFEB N#Cc1ccc(-c2ccc(F)cc2)o1 49806150 WDSFEJYYSPUICE-UHFFFAOYSA-N 187.173 2.957 30 40 AFEB C#CC[C@](C)(O)c1ccccc1Cl 63076731 NOXGMHSYADYHEJ-NSHDSACASA-N 194.661 2.571 30 40 AFEB N#Cc1c(F)ccc2ccccc12 71256633 MJNGVNINEMSTKJ-UHFFFAOYSA-N 171.174 2.851 30 40 AFEB Fc1ccc(Cl)cc1CS 77266512 KNAQPVDICAQCHC-UHFFFAOYSA-N 176.643 2.909 30 40 AFEB CC1(C)C(/C=N/O)=Nc2ccccc21 103744031 WUUPFUBUULEJMQ-KPKJPENVSA-N 188.230 2.510 30 40 AFEB C#Cc1ccc(C(F)F)c(F)c1 575629392 VEATUDQEOPAZAG-UHFFFAOYSA-N 170.133 2.745 30 40 AFEB C=CC[C@@H](O)c1ccc(CC)cc1 15441084 ZVUZZNFDJGUPJK-GFCCVEGCSA-N 176.259 2.859 30 40 AFEB C[C@H](S)c1ccccc1F 34957585 PVNNZGBBCBFIDL-LURJTMIESA-N 156.225 2.817 30 40 AFEB in-vitro C=CC(=O)OCCCCCCC 1608919 SCFQUKBBGYTJNC-UHFFFAOYSA-N 170.252 2.686 30 40 AFEB C=C(Cl)Cc1ccccc1C(=O)O 2579552 VNIUVKHWLVUEPR-UHFFFAOYSA-N 196.633 2.680 30 40 AFEB C=C(C)[C@H]1CC[C@@H](C)[C@](C)(O)C1 3846251 WRYYGLCFICXHTD-OUAUKWLOSA-N 168.280 2.750 30 40 AFEB N#CCC(=O)c1ccc(Cl)cc1F 19508207 WKLDNFFONJZRBF-UHFFFAOYSA-N 197.596 2.575 30 40 AFEB in-vitro C=CCNc1nnc(C)c2ccccc12 2272002 MGJMAATXYOZQJS-UHFFFAOYSA-N 199.257 2.536 30 40 AFEB CC(C)c1ccccc1OC[C@@H]1CO1 3389636 RTJWCOIBFLXONL-JTQLQIEISA-N 192.258 2.588 30 40 AFEB in-vitro C=C(CC)[C@H](C)NC(=O)OC(C)(C)C 72207788 WSZLQUFRDAQRMM-VIFPVBQESA-N 199.294 2.866 30 40 AFEB C=C1C[C@H](C)[C@@H]2CO[C@@H](C)[C@@H]1C2 100152213 CHLVZIDTMFMLMP-DMLMCSCLSA-N 166.264 2.624 30 40 AFEB biogenic C=CCc1cc(F)c(F)c(F)c1 71795266 GTKGTLWZYXYLIX-UHFFFAOYSA-N 172.149 2.832 30 40 AFEB CCCCCCC/C=C\CO 85432450 QOPYYRPCXHTOQZ-HJWRWDBZSA-N 156.269 2.895 30 40 AFEB C=CCCc1cccc(C#N)c1 2245328 SKGMCXRCDBAACB-UHFFFAOYSA-N 157.216 2.677 30 40 AFEB N#C[C@H](c1ccccc1)c1cccnc1 13162914 DRXYWEDFYCDJKC-CYBMUJFWSA-N 194.237 2.737 30 40 AFEB N#Cc1cc2sccc2cc1F 238545963 ORPSNNGUPPORNF-UHFFFAOYSA-N 177.203 2.912 30 40 AFEB FC(F)/C=N\Cc1ccccc1 379337355 WSTZSPXXAOOKKY-GHXNOFRVSA-N 169.174 2.523 30 40 AFEB FC(F)(F)c1ccccc1[C@H]1CO1 22209967 OHLNNWAJIJAXDX-MRVPVSSYSA-N 188.148 2.777 30 40 AFEB in-vitro CC(C)/C=C1/CCCCC1=O 100315505 WVANVZNUDWLCTQ-CLFYSBASSA-N 152.237 2.712 30 40 AFEB O=C1CCCC/C1=C/c1ccco1 1735463 XLILSZDCLCSYMR-HJWRWDBZSA-N 176.215 2.806 30 40 AFEB CC1=CCCC(C)(C)[C@H]1C#N 39074158 UOVUMVMXXWGMRM-VIFPVBQESA-N 149.237 2.892 30 40 AFEB in-vitro O=CC[C@@H]1CCCc2ccccc21 69049519 JJRXPYDLZMZJCY-NSHDSACASA-N 174.243 2.696 30 40 AFEB C=CCOc1ccc2nc(C)oc2c1 72226015 HNAQHKCGDRHEDT-UHFFFAOYSA-N 189.214 2.701 30 40 AFEB CSc1cccc(CCS)c1 95729457 YLYKAWNOSAMKIF-UHFFFAOYSA-N 184.329 2.881 30 40 AFEB C=C(C)C(=O)c1ccc(F)cc1OC 307289807 ZKDCJKBORAZNRQ-UHFFFAOYSA-N 194.205 2.593 30 40 AFEB C=C[C@H](C)C1([C@H](C)C=C)CCCN1 12284800 YDPYYBBFZHBWCS-FOSCPWQOSA-N 179.307 2.753 30 40 AFEB CN[C@@H](C#N)c1cccc2ccccc12 20378148 BRNHFUNFIKDOHW-ZDUSSCGKSA-N 196.253 2.624 30 40 AFEB C=CCc1ccc(F)c(OC)c1 43505126 XKPQVWCTFBQYBK-UHFFFAOYSA-N 166.195 2.563 30 40 AFEB CC(C)(C)c1ccc(O)c(C#N)c1 71452789 RGRPVGNAQOHYFX-UHFFFAOYSA-N 175.231 2.561 30 40 AFEB C=C(C)C(=O)c1cccc(F)c1C 306166790 IVHYPLDCOKXHAR-UHFFFAOYSA-N 178.206 2.893 30 40 AFEB C=C(C)Cc1cccc(F)c1 71795131 ADRKHXUDPUCIAH-UHFFFAOYSA-N 150.196 2.944 30 40 AFEB C=C(CC)[C@@H](C)NC(=O)OC(C)(C)C 72207787 WSZLQUFRDAQRMM-SECBINFHSA-N 199.294 2.866 30 40 AFEB C#CC12CCC(CC1)CC2 95922029 JKHHNHCKFZBFRT-UHFFFAOYSA-N 134.222 2.590 30 40 AFEB C=CCc1cc(F)ccc1F 96373576 CCRVTVOAPKZANM-UHFFFAOYSA-N 154.159 2.693 30 40 AFEB CC1(C)/C(=N/O)[C@@H]2CC[C@]1(C)C2 103612100 DSCSHWGXLOCSTC-KWXYYWJASA-N 167.252 2.663 30 40 AFEB C#Cc1ccc(C2(N)CCCCC2)cc1 238563457 OOVQBNWTIUZDJP-UHFFFAOYSA-N 199.297 2.786 30 40 AFEB C=CCc1cc(O)c(CC=C)cc1O 160483 ZBWLFAIFBZLNJB-UHFFFAOYSA-N 190.242 2.555 30 40 AFEB Cc1ccc(Cl)c(C(=O)CC#N)c1 106679601 OPUPQJFHAUTPSY-UHFFFAOYSA-N 193.633 2.745 30 40 AFEB C=CCCc1ccccc1C=O 38433876 GOVAFMLHEIZNFQ-UHFFFAOYSA-N 160.216 2.618 30 40 AFEB C=C(C)CN[C@H]1CCCC[C@H]1C 41582420 HDWITHZTHXETEU-MNOVXSKESA-N 167.296 2.731 30 40 AFEB CCCC#Cc1cccc(F)c1 95632444 AICBYYFWGGNHRG-UHFFFAOYSA-N 162.207 2.977 30 40 AFEB CCCC[C@H](O)C#Cc1cccs1 95632800 GPIBQKMARUYLNF-JTQLQIEISA-N 194.299 2.651 30 40 AFEB C=C1C2CC3CC(C2)CC1C3 3121398 JTCQPLINQYIRDZ-UHFFFAOYSA-N 148.249 2.999 30 40 AFEB N#Cc1c(-c2ccccc2)ccnc1F 256050659 GAGWJBHJLAVSRU-UHFFFAOYSA-N 198.200 2.759 30 40 AFEB C[C@@H](CC#N)NC1CCCCCC1 37871371 JBLFNHZIMWDURE-JTQLQIEISA-N 180.295 2.601 30 40 AFEB in-vitro C[C@H]1CC(C#N)C[C@H](C)C1 82830608 JEZCNMKKLFSZFR-HTQZYQBOSA-N 137.226 2.582 30 40 AFEB in-vitro C=C(C)Cc1cccc(O)c1 95738981 QOWWLFGRKPNQEC-UHFFFAOYSA-N 148.205 2.511 30 40 AFEB N#C[C@]12[C@H]3C=C[C@@H]1[C@H]2c1ccccc13 104285722 NZGKIFRHOVPPLK-LOWDOPEQSA-N 179.222 2.577 30 40 AFEB CCCc1ccc([C@H](C)C=O)cc1 36156282 ABLUHBDTSLIOBS-SNVBAGLBSA-N 176.259 2.942 30 40 AFEB C[C@H](S)C1CCCCC1 37367269 ZXQYPARNFOKKKR-ZETCQYMHSA-N 144.283 2.885 30 40 AFEB in-vitro COc1c(C)cc(Cl)c(C)c1C#N 57339715 OGXQCAVZMKOOOX-UHFFFAOYSA-N 195.649 2.837 30 40 AFEB N#Cc1c[nH]c2cccc(Cl)c12 66339031 GETNWFHVVSHRPS-UHFFFAOYSA-N 176.606 2.693 30 40 AFEB C=C(Br)[C@@H](C)CC 307392324 YELMJVXFEYGDJF-YFKPBYRVSA-N 163.058 2.941 30 40 AFEB N#CCc1c(F)ccc(Cl)c1F 2381668 NGGMFXRCXFGDMP-UHFFFAOYSA-N 187.576 2.684 30 40 AFEB in-vitro CCC(=O)n1cc(C#N)c2ccccc21 49811869 NJPUWHZWQFIKNN-UHFFFAOYSA-N 198.225 2.563 30 40 AFEB CC[C@H](C)n1c(C)cc(C#N)c1C 223696737 ZZNPZSPZPRGHMG-QMMMGPOBSA-N 176.263 2.948 30 40 AFEB C=C(C)c1cccc(C)c1N 34197327 VJTWBPYESVIFDB-UHFFFAOYSA-N 147.221 2.610 30 40 AFEB O=C1C=C[C@H]2C=C[C@@H]1c1ccccc12 39253967 DXIYOZAZYMZGGZ-BXKDBHETSA-N 182.222 2.563 30 40 AFEB C[C@H](C#N)c1cnc(-c2ccccc2)[nH]1 66339251 UAFNNYNGQVOTOM-SECBINFHSA-N 197.241 2.704 30 40 AFEB CCCCCCCC/N=[N+](\C)[O-] 104152437 PTJKOGLRCNFJPB-ZHACJKMWSA-N 172.272 2.939 30 40 AFEB C=CCCc1ccc(OC)cc1 32302250 CLTMQCGFHLPTBB-UHFFFAOYSA-N 162.232 2.814 30 40 AFEB CN(C)/N=C1/C[C@@H]2CC[C@@]1(C)C2(C)C 33376669 WWWRFMZVFNRLOC-WFIVIVENSA-N 194.322 2.750 30 40 AFEB CC(=O)[C@H](C#N)c1ccccc1Cl 44479723 LDPBVMZXVUMUME-VIFPVBQESA-N 193.633 2.536 30 40 AFEB in-vitro CC/C=C(/C)[C@](C#N)(C(=O)O)C(C)C 1710296 WLHIEIPSYVPTJR-DHHDDZJSSA-N 195.262 2.593 30 40 AFEB CC#CCCC(=O)OCCCCC 1732412 IPIGMOLTHJICRI-UHFFFAOYSA-N 182.263 2.523 30 40 AFEB CCCCCCCCOCC=O 2384618 IJPYVMFNQLITDN-UHFFFAOYSA-N 172.268 2.562 30 40 AFEB CC(C)C(=O)[C@@H](C#N)c1ccccc1 34408416 NISSRHCRSOSRCJ-NSHDSACASA-N 187.242 2.519 30 40 AFEB N#CC[C@H](C#N)c1ccccc1Cl 41205125 UZIMSZWTOOTCFI-MRVPVSSYSA-N 190.633 2.861 30 40 AFEB N#CCCOc1cc(F)ccc1Cl 95733987 BMAYPTYBFIWMOJ-UHFFFAOYSA-N 199.612 2.772 30 40 AFEB C=CC[C@H]1CCCC/C1=C/C(=O)O 104114554 WNBPHPPUTNLABS-CUQRQBARSA-N 180.247 2.764 30 40 AFEB C=C(Cl)Cc1ncccc1C 43209568 UCPXQSVDAQAHQT-UHFFFAOYSA-N 167.639 2.685 30 40 AFEB CC(F)(F)c1ccccc1C#N 96032549 USKBAWOLKDVRPC-UHFFFAOYSA-N 167.158 2.670 30 40 AFEB C=C1CC[C@H](C(=O)OC(C)(C)C)C1 196704164 RMLXDKMWCCSDAJ-VIFPVBQESA-N 182.263 2.684 30 40 AFEB C=C[C@H](C)c1ccccc1 1711936 CHPXLAPHLQIKCA-VIFPVBQESA-N 132.206 2.976 30 40 AFEB CC#CCCCCCC#CC 2390357 FKKNTXVGHXTKPZ-UHFFFAOYSA-N 148.249 2.984 30 40 AFEB Cc1ccccc1[C@H](C)S 26515458 GIQYCMVTPJBEMK-QMMMGPOBSA-N 152.262 2.986 30 40 AFEB N#CCc1cc(F)cc(Cl)c1 732129 GWPLYSLPTCBNDL-UHFFFAOYSA-N 169.586 2.545 30 40 AFEB in-vitro C=C(C)[C@@]12C[C@@H](C[C@@H]1CO)C(C)=C2C 5457260 MLDAJXVVSUEALX-JHJVBQTASA-N 192.302 2.917 30 40 AFEB CCCCC[C@@H](C)CC=O 5820830 ZOBGMJLKAHONRM-SECBINFHSA-N 142.242 2.792 30 40 AFEB N#Cc1cc(Cl)c2ccccc2n1 14982360 ZTVAHLPRNFKXBF-UHFFFAOYSA-N 188.617 2.760 30 40 AFEB in-vitro CC[C@@H](C)n1c(C#N)cc(N)c1Cl 225889940 SRGFGEWVDDDMNW-ZCFIWIBFSA-N 197.669 2.566 30 40 AFEB C=C(C)COc1ccc([N+](=O)[O-])cc1 90630 FXEDFUXGEYPGCK-UHFFFAOYSA-N 193.202 2.550 30 40 AFEB C=CC(=O)NCCCCCCCC 60236825 AWGZKFQMWZYCHF-UHFFFAOYSA-N 183.295 2.649 30 40 AFEB Cc1cc(C#N)nc(-c2ccccc2)c1 71256501 BQJQGMQYNKVTDP-UHFFFAOYSA-N 194.237 2.929 30 40 AFEB Cc1c(C#N)oc2ccccc12 35261 SMTGAKOXIJJOIU-UHFFFAOYSA-N 157.172 2.613 30 40 AFEB Cc1[nH]c2ccccc2c1CC#N 135259 BBQKWCPGVNOHCK-UHFFFAOYSA-N 170.215 2.542 30 40 AFEB in-vitro C=CCOc1cccc(COCC)c1 96525785 ZZAQVHHHEMCAIZ-UHFFFAOYSA-N 192.258 2.788 30 40 AFEB C=C[S@@](=O)CCCCCCC 104161623 PDEZYDKEXRQBQG-NSHDSACASA-N 174.309 2.849 30 40 AFEB N#Cc1ccc(NCc2ccco2)cc1 19950846 PPVYIAVORSIMQL-UHFFFAOYSA-N 198.225 2.763 30 40 AFEB